3-((2S,4S)-4-Mercapto-1-(((4-nitrobenzyl)oxy)carbonyl)pyrrolidine-2-carboxamido)benzoic acid

C20H19N3O7SCAS 202467-69-4445.45 g/mol

Open in Covalent MOL file
OOHHNOHSNOON+OO−
CarbamateCarboxylic acidNitroThiol

Properties

Molecular formula
C20H19N3O7S
Molar mass
445.45 g/mol
Exact mass
445.0944 Da
logP
3.59Crippen estimate
Polar surface area
142.6 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
6
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
202467-69-4
SMILES
O=C(O)c1cccc(N=C(O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)c1
InChIKey
RTQKWWOSWDCUMA-IRXDYDNUSA-N
InChI
InChI=1S/C20H19N3O7S/c24-18(21-14-3-1-2-13(8-14)19(25)26)17-9-16(31)10-22(17)20(27)30-11-12-4-6-15(7-5-12)23(28)29/h1-8,16-17,31H,9-11H2,(H,21,24)(H,25,26)/t16-,17-/m0/s1

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Names and synonyms

4 names
  • 1-[(4-Nitrophenyl)methyl] (2S,4S)-2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-1-pyrrolidinecarboxylate
  • 1-Pyrrolidinecarboxylic acid, 2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-, 1-[(4-nitrophenyl)methyl] ester, (2S,4S)-
  • 1-Pyrrolidinecarboxylic acid, 2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-, 1-[(4-nitrophenyl)methyl] ester, (2S-cis)-
  • 3-[[[(2S,4S)-1-(4-Nitrobenzyloxycarbonyl)-4-mercaptopyrrolidin-2-yl]carbonyl]amino]benzoic acid

Work with 3-((2S,4S)-4-Mercapto-1-(((4-nitrobenzyl)oxy)carbonyl)pyrrolidine-2-carboxamido)benzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(2S,4S)-2-(Dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)-1-pyrrolidine96034-64-958 % similar 3-(((2S,4S)-4-Sulfanylpyrrolidine-2-carbonyl)amino)benzoic acid hydrochloride219909-83-842 % similar 3-Nitrobenzoic acid121-92-640 % similar 2-(4-Nitrophenyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate3304-59-439 % similar Mono-4-nitrobenzyl Malonate77359-11-636 % similar 4-Nitrobenzoic acid62-23-736 % similar Protected meropenem96036-02-135 % similar 4-Nitrobenzyl chloroformate4457-32-335 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

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