CAS RN: 30315-46-9
CAS Name: tert-butyl-[(2S)-2,3-dihydroxypropyl]ammonium
OPENEYE Name: tert-butyl-[(2S)-2,3-dihydroxypropyl]ammonium
IUPAC Name: tert-butyl-[(2S)-2,3-dihydroxypropyl]azanium
SYSTEMATIC NAME: [(2S)-2,3-bis(oxidanyl)propyl]-tert-butyl-azanium
MOLECULAR FORMULA: C7H18NO2+
MOLECULAR WEIGHT: 148.22332
SMILES: CC(C)(C)[NH2+]C[C@@H](CO)O
Structure:
CAS RN: 82671-06-5
CAS Name: 2,6-dichloro-5-fluoro-3-pyridinecarboxylate
OPENEYE Name: 2,6-dichloro-5-fluoro-pyridine-3-carboxylate
IUPAC Name: 2,6-dichloro-5-fluoropyridine-3-carboxylate
SYSTEMATIC NAME: 2,6-bis(chloranyl)-5-fluoranyl-pyridine-3-carboxylate
MOLECULAR FORMULA: C6HCl2FNO2-
MOLECULAR WEIGHT: 208.982043
SMILES: C1=C(C(=NC(=C1F)Cl)Cl)C(=O)[O-]
Structure:
CAS RN: 40829-04-7
CAS Name: [(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]ammonium
OPENEYE Name: [(1R)-1-(hydroxymethyl)-2-(4-hydroxyphenyl)ethyl]ammonium
IUPAC Name: [(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]azanium
SYSTEMATIC NAME: [(2R)-1-(4-hydroxyphenyl)-3-oxidanyl-propan-2-yl]azanium
MOLECULAR FORMULA: C9H14NO2+
MOLECULAR WEIGHT: 168.21296
SMILES: C1=CC(=CC=C1C[C@H](CO)[NH3+])O
Structure:
CAS RN: 87745-27-5
CAS Name: [(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]ammonium
OPENEYE Name: [(1S)-1-(hydroxymethyl)-2-(4-hydroxyphenyl)ethyl]ammonium
IUPAC Name: [(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]azanium
SYSTEMATIC NAME: [(2S)-1-(4-hydroxyphenyl)-3-oxidanyl-propan-2-yl]azanium
MOLECULAR FORMULA: C9H14NO2+
MOLECULAR WEIGHT: 168.21296
SMILES: C1=CC(=CC=C1C[C@@H](CO)[NH3+])O
Structure:
CAS RN: 58889-66-0
CAS Name: [(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]ammonium
OPENEYE Name: [(1R)-1-(hydroxymethyl)-2-(1H-indol-3-yl)ethyl]ammonium
IUPAC Name: [(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]azanium
SYSTEMATIC NAME: [(2R)-1-(1H-indol-3-yl)-3-oxidanyl-propan-2-yl]azanium
MOLECULAR FORMULA: C11H15N2O+
MOLECULAR WEIGHT: 191.2496
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@H](CO)[NH3+]
Structure:
CAS RN: 2899-30-1
CAS Name: [(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]ammonium
OPENEYE Name: [(1S)-1-(hydroxymethyl)-2-(1H-indol-3-yl)ethyl]ammonium
IUPAC Name: [(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]azanium
SYSTEMATIC NAME: [(2S)-1-(1H-indol-3-yl)-3-oxidanyl-propan-2-yl]azanium
MOLECULAR FORMULA: C11H15N2O+
MOLECULAR WEIGHT: 191.2496
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](CO)[NH3+]
Structure:
CAS RN: 2566-34-9
CAS Name: 2-methyl-2-(methylammonio)propanoate
OPENEYE Name: 2-methyl-2-(methylammonio)propanoate
IUPAC Name: 2-methyl-2-(methylazaniumyl)propanoate
SYSTEMATIC NAME: 2-methyl-2-(methylazaniumyl)propanoate
MOLECULAR FORMULA: C5H11NO2
MOLECULAR WEIGHT: 117.14634
SMILES: CC(C)(C(=O)[O-])[NH2+]C
Structure:
CAS RN: 24629-25-2
CAS Name: [(2S,3S)-1-hydroxy-3-methylpentan-2-yl]ammonium
OPENEYE Name: [(1S,2S)-1-(hydroxymethyl)-2-methyl-butyl]ammonium
IUPAC Name: [(2S,3S)-1-hydroxy-3-methylpentan-2-yl]azanium
SYSTEMATIC NAME: [(2S,3S)-3-methyl-1-oxidanyl-pentan-2-yl]azanium
MOLECULAR FORMULA: C6H16NO+
MOLECULAR WEIGHT: 118.19734
SMILES: CC[C@H](C)[C@@H](CO)[NH3+]
Structure:
CAS RN: 154-62-1
CAS Name: (2R)-2-(3,4-dihydroxyphenyl)pentanamide
OPENEYE Name: (2R)-2-(3,4-dihydroxyphenyl)pentanamide
IUPAC Name: (2R)-2-(3,4-dihydroxyphenyl)pentanamide
SYSTEMATIC NAME: (2R)-2-[3,4-bis(oxidanyl)phenyl]pentanamide
MOLECULAR FORMULA: C11H15NO3
MOLECULAR WEIGHT: 209.2417
SMILES: CCC[C@H](C1=CC(=C(C=C1)O)O)C(=O)N
Structure:
CAS RN: 26081-00-5
CAS Name: (2R)-2-(carbamoylamino)-3-methylbutanoate
OPENEYE Name: (2R)-3-methyl-2-ureido-butanoate
IUPAC Name: (2R)-2-(carbamoylamino)-3-methylbutanoate
SYSTEMATIC NAME: (2R)-2-(aminocarbonylamino)-3-methyl-butanoate
MOLECULAR FORMULA: C6H11N2O3-
MOLECULAR WEIGHT: 159.16314
SMILES: CC(C)[C@H](C(=O)[O-])NC(=O)N
Structure:
CAS RN: 26081-00-5
CAS Name: (2S)-2-(carbamoylamino)-3-methylbutanoate
OPENEYE Name: (2S)-3-methyl-2-ureido-butanoate
IUPAC Name: (2S)-2-(carbamoylamino)-3-methylbutanoate
SYSTEMATIC NAME: (2S)-2-(aminocarbonylamino)-3-methyl-butanoate
MOLECULAR FORMULA: C6H11N2O3-
MOLECULAR WEIGHT: 159.16314
SMILES: CC(C)[C@@H](C(=O)[O-])NC(=O)N
Structure:
CAS RN: 4638-92-0
CAS Name: (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxylate
OPENEYE Name: (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate
IUPAC Name: (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SYSTEMATIC NAME: (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
MOLECULAR FORMULA: C10H15O2-
MOLECULAR WEIGHT: 167.2249
SMILES: CC(=C[C@@H]1[C@H](C1(C)C)C(=O)[O-])C
Structure:
CAS RN: 27018-76-4
CAS Name: 1-(phenylmethyl)-3-indolecarboxylate
OPENEYE Name: 1-benzylindole-3-carboxylate
IUPAC Name: 1-benzylindole-3-carboxylate
SYSTEMATIC NAME: 1-(phenylmethyl)indole-3-carboxylate
MOLECULAR FORMULA: C16H12NO2-
MOLECULAR WEIGHT: 250.27198
SMILES: C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)C(=O)[O-]
Structure:
CAS RN: 2481-09-6
CAS Name: (2R)-2-ammonio-3-(tert-butylthio)propanoate
OPENEYE Name: (2R)-2-azaniumyl-3-tert-butylsulfanyl-propanoate
IUPAC Name: (2R)-2-azaniumyl-3-tert-butylsulfanylpropanoate
SYSTEMATIC NAME: (2R)-2-azaniumyl-3-tert-butylsulfanyl-propanoate
MOLECULAR FORMULA: C7H15NO2S
MOLECULAR WEIGHT: 177.2645
SMILES: CC(C)(C)SC[C@@H](C(=O)[O-])[NH3+]
Structure:
CAS RN: 2121-67-7
CAS Name: (2S,4S)-2,4-dimethylpentanedioate
OPENEYE Name: (2S,4S)-2,4-dimethylpentanedioate
IUPAC Name: (2S,4S)-2,4-dimethylpentanedioate
SYSTEMATIC NAME: (2S,4S)-2,4-dimethylpentanedioate
MOLECULAR FORMULA: C7H10O4-2
MOLECULAR WEIGHT: 158.1519
SMILES: C[C@@H](C[C@H](C)C(=O)[O-])C(=O)[O-]
Structure:
CAS RN: 2121-67-7
CAS Name: (2R,4R)-2,4-dimethylpentanedioate
OPENEYE Name: (2R,4R)-2,4-dimethylpentanedioate
IUPAC Name: (2R,4R)-2,4-dimethylpentanedioate
SYSTEMATIC NAME: (2R,4R)-2,4-dimethylpentanedioate
MOLECULAR FORMULA: C7H10O4-2
MOLECULAR WEIGHT: 158.1519
SMILES: C[C@H](C[C@@H](C)C(=O)[O-])C(=O)[O-]
Structure:
CAS RN: 2121-67-7
CAS Name: (2S,4R)-2,4-dimethylpentanedioate
OPENEYE Name: (2S,4R)-2,4-dimethylpentanedioate
IUPAC Name: (2S,4R)-2,4-dimethylpentanedioate
SYSTEMATIC NAME: (2S,4R)-2,4-dimethylpentanedioate
MOLECULAR FORMULA: C7H10O4-2
MOLECULAR WEIGHT: 158.1519
SMILES: C[C@H](C[C@H](C)C(=O)[O-])C(=O)[O-]
Structure:
CAS RN: 5326-89-6
CAS Name: 2-(8-quinolinyloxy)acetate
OPENEYE Name: 2-(8-quinolyloxy)acetate
IUPAC Name: 2-quinolin-8-yloxyacetate
SYSTEMATIC NAME: 2-quinolin-8-yloxyethanoate
MOLECULAR FORMULA: C11H8NO3-
MOLECULAR WEIGHT: 202.18612
SMILES: C1=CC2=C(C(=C1)OCC(=O)[O-])N=CC=C2
Structure:
CAS RN: 618-30-4
CAS Name: 5-chloro-2-furancarboxylate
OPENEYE Name: 5-chlorofuran-2-carboxylate
IUPAC Name: 5-chlorofuran-2-carboxylate
SYSTEMATIC NAME: 5-chloranylfuran-2-carboxylate
MOLECULAR FORMULA: C5H2ClO3-
MOLECULAR WEIGHT: 145.52058
SMILES: C1=C(OC(=C1)Cl)C(=O)[O-]
Structure:
CAS RN: 36194-82-8
CAS Name: 5-bromo-2-hydroxy-3-methylbenzoate
OPENEYE Name: 5-bromo-2-hydroxy-3-methyl-benzoate
IUPAC Name: 5-bromo-2-hydroxy-3-methylbenzoate
SYSTEMATIC NAME: 5-bromanyl-3-methyl-2-oxidanyl-benzoate
MOLECULAR FORMULA: C8H6BrO3-
MOLECULAR WEIGHT: 230.03544
SMILES: CC1=C(C(=CC(=C1)Br)C(=O)[O-])O
Structure:
CAS RN: 3025-95-4
CAS Name: 3-acetamidopropanoate
OPENEYE Name: 3-acetamidopropanoate
IUPAC Name: 3-acetamidopropanoate
SYSTEMATIC NAME: 3-acetamidopropanoate
MOLECULAR FORMULA: C5H8NO3-
MOLECULAR WEIGHT: 130.12192
SMILES: CC(=O)NCCC(=O)[O-]
Structure:
CAS RN: 5414-99-3
CAS Name: 5-anilino-5-oxopentanoate
OPENEYE Name: 5-anilino-5-oxo-pentanoate
IUPAC Name: 5-anilino-5-oxopentanoate
SYSTEMATIC NAME: 5-oxidanylidene-5-phenylazanyl-pentanoate
MOLECULAR FORMULA: C11H12NO3-
MOLECULAR WEIGHT: 206.21788
SMILES: C1=CC=C(C=C1)NC(=O)CCCC(=O)[O-]
Structure:
CAS RN: 5467-09-4
CAS Name: 4-[[anilino(oxo)methyl]amino]benzoate
OPENEYE Name: 4-(phenylcarbamoylamino)benzoate
IUPAC Name: 4-(phenylcarbamoylamino)benzoate
SYSTEMATIC NAME: 4-(phenylcarbamoylamino)benzoate
MOLECULAR FORMULA: C14H11N2O3-
MOLECULAR WEIGHT: 255.24874
SMILES: C1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)C(=O)[O-]
Structure:
CAS RN: 87613-40-9
CAS Name: 2-[(2-cyano-1-oxoethyl)amino]benzoate
OPENEYE Name: 2-[(2-cyanoacetyl)amino]benzoate
IUPAC Name: 2-[(2-cyanoacetyl)amino]benzoate
SYSTEMATIC NAME: 2-(2-cyanoethanoylamino)benzoate
MOLECULAR FORMULA: C10H7N2O3-
MOLECULAR WEIGHT: 203.17418
SMILES: C1=CC=C(C(=C1)C(=O)[O-])NC(=O)CC#N
Structure:
CAS RN: 4869-59-4
CAS Name: 3-sulfidobenzoate
OPENEYE Name: 3-sulfidobenzoate
IUPAC Name: 3-sulfidobenzoate
SYSTEMATIC NAME: 3-sulfanidylbenzoate
MOLECULAR FORMULA: C7H4O2S-2
MOLECULAR WEIGHT: 152.17046
SMILES: C1=CC(=CC(=C1)[S-])C(=O)[O-]
Structure:
CAS RN: 170918-42-0
CAS Name: (4R)-5,5-dimethyl-4-phenyl-2-oxazolidinone
OPENEYE Name: (4R)-5,5-dimethyl-4-phenyl-oxazolidin-2-one
IUPAC Name: (4R)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SYSTEMATIC NAME: (4R)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
MOLECULAR FORMULA: C11H13NO2
MOLECULAR WEIGHT: 191.22642
SMILES: CC1([C@H](NC(=O)O1)C2=CC=CC=C2)C
Structure:
CAS RN: 132794-07-1
CAS Name: 4-chloro-2,5-difluorobenzoate
OPENEYE Name: 4-chloro-2,5-difluoro-benzoate
IUPAC Name: 4-chloro-2,5-difluorobenzoate
SYSTEMATIC NAME: 4-chloranyl-2,5-bis(fluoranyl)benzoate
MOLECULAR FORMULA: C7H2ClF2O2-
MOLECULAR WEIGHT: 191.539386
SMILES: C1=C(C(=CC(=C1F)Cl)F)C(=O)[O-]
Structure:
CAS RN: 54705-42-9
CAS Name: (4S)-4-tert-butyl-2-oxazolidinone
OPENEYE Name: (4S)-4-tert-butyloxazolidin-2-one
IUPAC Name: (4S)-4-tert-butyl-1,3-oxazolidin-2-one
SYSTEMATIC NAME: (4S)-4-tert-butyl-1,3-oxazolidin-2-one
MOLECULAR FORMULA: C7H13NO2
MOLECULAR WEIGHT: 143.18362
SMILES: CC(C)(C)[C@H]1COC(=O)N1
Structure:
CAS RN: 4521-31-7
CAS Name: 2-(hydroxymethyl)benzenethiolate
OPENEYE Name: 2-(hydroxymethyl)benzenethiolate
IUPAC Name: 2-(hydroxymethyl)benzenethiolate
SYSTEMATIC NAME: 2-(hydroxymethyl)benzenethiolate
MOLECULAR FORMULA: C7H7OS-
MOLECULAR WEIGHT: 139.19488
SMILES: C1=CC=C(C(=C1)CO)[S-]
Structure:
CAS RN: 1878-84-8
CAS Name: 2-(4-hydroxyphenoxy)acetate
OPENEYE Name: 2-(4-hydroxyphenoxy)acetate
IUPAC Name: 2-(4-hydroxyphenoxy)acetate
SYSTEMATIC NAME: 2-(4-oxidanylphenoxy)ethanoate
MOLECULAR FORMULA: C8H7O4-
MOLECULAR WEIGHT: 167.13878
SMILES: C1=CC(=CC=C1O)OCC(=O)[O-]
Structure:
CAS RN: 17325-85-8
CAS Name: (2S)-3-phenylmethoxypropane-1,2-diol
OPENEYE Name: (2S)-3-benzyloxypropane-1,2-diol
IUPAC Name: (2S)-3-phenylmethoxypropane-1,2-diol
SYSTEMATIC NAME: (2S)-3-phenylmethoxypropane-1,2-diol
MOLECULAR FORMULA: C10H14O3
MOLECULAR WEIGHT: 182.21636
SMILES: C1=CC=C(C=C1)COC[C@H](CO)O
Structure:
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