(2R)-2-(3-sulfanylpropanamido)propanoic acid

• ChemBase ID: 5569
• Molecular Formular: C6H11NO3S
• Molecular Mass: 177.22144
• Monoisotopic Mass: 177.04596422
• SMILES: SCCC(=O)N[C@H](C)C(=O)O
• Canonical SMILES: C[C@H](C(=O)O)NC(=O)CCS
• InChI: InChI=1S/C6H11NO3S/c1-4(6(9)10)7-5(8)2-3-11/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1
• InChIKey: JIAFOCJABIEPNM-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(3-sulfanylpropanamido)propanoic acid
• IUPAC Traditional name: (2R)-2-(3-sulfanylpropanamido)propanoic acid
• Synonyms: N-(3-MERCAPTOPROPANOYL)-D-ALANINE

Database IDs

• PubChem SID: 99444410; 160968997
• PubChem CID: 16750083

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9490476
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6471987
• LogD (pH = 7.4): -3.2770562
• Log P: -0.088730626
• Molar Refractivity: 42.3713 cm^3
• Polarizability: 16.66092 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.35
• LOG S: -1.67
• Solubility (Water): 3.75e+00 g/l

DETAILS

DrugBank - DB07939

Drug information: experimental