(2S)-2-acetamido-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 797198
• Molecular Formular: C7H13NO3S
• Molecular Mass: 191.24802
• Monoisotopic Mass: 191.06161428
• SMILES: CSCC[C@H](NC(=O)C)C(=O)O
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C
• InChI: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
• InChIKey: XUYPXLNMDZIRQH-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: N-acetylmethionine
• Synonyms: N-Acetyl-L-Methionine

Database IDs

• CAS Number: 65-82-7

CALCULATED PROPERTIES

• Acid pKa: 4.0236316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5952438
• LogD (pH = 7.4): -3.2537951
• Log P: -0.10843633
• Molar Refractivity: 47.0298 cm^3
• Polarizability: 18.485888 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%