3-(((2S,4S)-4-Sulfanylpyrrolidine-2-carbonyl)amino)benzoic acid hydrochloride

C12H15ClN2O3SCAS 219909-83-8302.77 g/mol

Open in Covalent MOL file
NHONHOOHHSHCl
AmideCarboxylic acidSecondary amineThiol

Properties

Molecular formula
C12H15ClN2O3S
Molar mass
302.77 g/mol
Exact mass
302.0492 Da
Melting point
212 °C
logP
1.41Crippen estimate
Polar surface area
78.4 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
3
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
219909-83-8
SMILES
C1[C@@H](CN[C@@H]1C(=O)NC2=CC=CC(=C2)C(=O)O)S.Cl
InChIKey
DDRIIBZWSJDJQQ-IYPAPVHQSA-N
InChI
InChI=1S/C12H14N2O3S.ClH/c15-11(10-5-9(18)6-13-10)14-8-3-1-2-7(4-8)12(16)17;/h1-4,9-10,13,18H,5-6H2,(H,14,15)(H,16,17);1H/t9-,10-;/m0./s1

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Names and synonyms

2 names
  • Benzoic acid, 3-[[[(2S,4S)-4-mercapto-2-pyrrolidinyl]carbonyl]amino]-, hydrochloride (1:1)
  • Benzoic acid, 3-[[[(2S,4S)-4-mercapto-2-pyrrolidinyl]carbonyl]amino]-, monohydrochloride

Work with 3-(((2S,4S)-4-Sulfanylpyrrolidine-2-carbonyl)amino)benzoic acid hydrochloride

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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