(2S)-1-[(2R)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 1798
• Molecular Formular: C9H15NO3S
• Molecular Mass: 217.2853
• Monoisotopic Mass: 217.07726435
• SMILES: O=C(O)[C@@H]1CCCN1C(=O)[C@@H](C)CS
• Canonical SMILES: SC[C@@H](C(=O)N1CCC[C@H]1C(=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)/t6-,7-/m0/s1
• InChIKey: FAKRSMQSSFJEIM-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2R)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2R)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-(3-Mercapto-2-Methyl-Propionyl)-Pyrrolidine-2-Carboxylic Acid

Database IDs

• PubChem SID: 160965254; 46505775
• PubChem CID: 688267

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: 1.02
• LOG S: -1.68
• Solubility (Water): 4.52e+00 g/l

DETAILS

DrugBank - DB02032

Drug information: experimental