1-((2S)-2-Methyl-3-(methylthio)-1-oxopropyl)-L-proline
Basic information
- CAS
78636-29-0- Standard SMILES
CSC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O- InChIKey
QIAJJGXZCRBHQT-SFYZADRCSA-N- Molecular formula
- C10H17NO3S
- Average molar mass
- 231.31 g/mol
- Monoisotopic mass
- 231.09291458
Overview
S-methylcaptopril is a proline derivative.
Names & identifiers
- Preferred name
- 1-((2S)-2-Methyl-3-(methylthio)-1-oxopropyl)-L-proline
- IUPAC
- (2S)-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
- English name
- S-methylcaptopril
- Molecular formula
- C10H17NO3S
- Molecular weight
- 231.31
Names & synonyms
S-Methylcaptopril78636-29-0RefChem:9071031-((2S)-2-Methyl-3-(methylthio)-1-oxopropyl)-L-proline1-[(2s)-2-methyl-3-(methylsulfanyl)propanoyl]-l-prolineCHEMBL5596258SCHEMBL13368120DTXSID70999932CHEBI:186057(2S)-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid1-[2-Methyl-3-(methylsulfanyl)propanoyl]proline(2S)-1-[(2S)-2-methyl-3-methylsulanylpropanoyl]pyrrolidine-2-carboxylic acid
Show more names
L-Proline, 1-[(2S)-2-methyl-3-(methylthio)-1-oxopropyl]-
Database identifiers
- CAS
78636-29-0- PubChem CID
- 132883
- DTXSID
DTXSID70999932- ChEMBL
CHEMBL5596258- ChEBI
CHEBI:186057
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 82.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 257
Physicochemical properties
- Boiling point
- 438.5 · 438.5±40.0 °C(Predicted)
- Density
- 1.236 · 1.236±0.06 g/cm3(Predicted)
- pka
- 3.59 · 3.59±0.20(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: S-methylcaptopril is a proline derivative.
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Compound notes
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