chempirical

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
OHONHOHSNOON+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. Search the SDS library

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

Elsewhere

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