(2S)-2-amino-4-[imino(methyl)oxo-λ6-sulfanyl]butanoic acid

• ChemBase ID: 795705
• Molecular Formular: C5H12N2O3S
• Molecular Mass: 180.22538
• Monoisotopic Mass: 180.05686325
• SMILES: C(=O)([C@H](CCS(=O)(=N)C)N)O
• Canonical SMILES: OC(=O)[C@H](CCS(=O)(=N)C)N
• InChI: InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
• InChIKey: SXTAYKAGBXMACB-DPVSGNNYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-[imino(methyl)oxo-λ^6-sulfanyl]butanoic acid
• IUPAC Traditional name: L-methionine sulfoximine
• Synonyms: (2S)-2-AMino-4-(S-MethylsulfoniMidoyl)butanoic acid

Database IDs

• CAS Number: 15985-39-4

CALCULATED PROPERTIES

• Acid pKa: 1.8865596
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.447861
• LogD (pH = 7.4): -4.453787
• Log P: -4.446533
• Molar Refractivity: 40.2168 cm^3
• Polarizability: 16.919283 Å^3
• Polar Surface Area: 104.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%