(2R)-2-(2-chloroacetamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 85091
• Molecular Formular: C7H12ClNO3S
• Molecular Mass: 225.69308
• Monoisotopic Mass: 225.02264193
• SMILES: N([C@@H](C(=O)O)CCSC)C(=O)CCl
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)CCl
• InChI: InChI=1S/C7H12ClNO3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/t5-/m1/s1
• InChIKey: POPMMWHDENVQSV-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-chloroacetamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2R)-2-(2-chloroacetamido)-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-[(2-chloroacetyl)amino]-4-(methylthio)butanoic acid

Database IDs

• MDL Number: MFCD00276358
• PubChem SID: 162072207
• PubChem CID: 45933859

CALCULATED PROPERTIES

• Acid pKa: 3.8218637
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.252173
• LogD (pH = 7.4): -2.8232744
• Log P: 0.42890748
• Molar Refractivity: 51.783 cm^3
• Polarizability: 20.396753 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true