(2S)-2-amino-4-(methylsulfanyl)butanamide hydrochloride

• ChemBase ID: 131710
• Molecular Formular: C5H13ClN2OS
• Molecular Mass: 184.68752
• Monoisotopic Mass: 184.04371173
• SMILES: CSCC[C@@H](C(=O)N)N.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)N)N.Cl
• InChI: InChI=1S/C5H12N2OS.ClH/c1-9-3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H2,7,8);1H/t4-;/m0./s1
• InChIKey: PWCBMJHINDTXGV-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(methylsulfanyl)butanamide hydrochloride
• IUPAC Traditional name: (2S)-2-amino-4-(methylsulfanyl)butanamide hydrochloride
• Synonyms: L-Methioninamide hydrochloride

Database IDs

• CAS Number: 16120-92-6
• MDL Number: MFCD00039084
• PubChem SID: 162225987
• PubChem CID: 18531008

CALCULATED PROPERTIES

• Acid pKa: 16.43072
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.4082367
• LogD (pH = 7.4): -1.7922662
• Log P: -0.7342256
• Molar Refractivity: 39.4082 cm^3
• Polarizability: 15.743402 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3