1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 104163
• Molecular Formular: C9H15NO3S
• Molecular Mass: 217.2853
• Monoisotopic Mass: 217.07726435
• SMILES: CC(CS)C(=O)N1CCCC1C(=O)O
• Canonical SMILES: SCC(C(=O)N1CCCC1C(=O)O)C
• InChI: InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)
• InChIKey: FAKRSMQSSFJEIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: captopril
• Synonyms: [2S]-1-[3-Mercapto-2-methylpropionyl]-L-proline; (S)-1-(3-Mercapto-2-methyl-1-oxopropyl)-L-proline; D-2-Methyl-3-mercaptopropanoyl-L-proline; SQ-14225; CAPTOPRIL

Database IDs

• CAS Number: 62571-86-2
• EC Number: 263-607-1
• PubChem SID: 162092445
• PubChem CID: 2550

CALCULATED PROPERTIES

• Acid pKa: 4.018635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7646909
• LogD (pH = 7.4): -2.422175
• Log P: 0.72692126
• Molar Refractivity: 54.6349 cm^3
• Polarizability: 21.422962 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-104°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UY0550000

DETAILS

MP Biomedicals - 02154928

([2S]-1-[3-Mercapto-2-methyl- propionyl]-L-proline)