1-[(4-Nitrophenyl)methyl] (2S,4S)-2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-1-pyrrolidinecarboxylate

C₂₀H₁₉N₃O₇SCAS 202467-69-4445.45 g/mol

Open in Covalent MOL file

Alcohol Carboxylic Acid Nitro Sulfide Tertiary Amine

Properties

Molecular formula: C₂₀H₁₉N₃O₇S
Molar mass: 445.45 g/mol
Exact mass: 445.0944 Da
logP: 3.59Crippen estimate
Polar surface area: 142.6 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 6

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

3 names

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 1-[(4-Nitrophenyl)methyl] (2S,4S)-2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-1-pyrrolidinecarboxylate

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

Elsewhere

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