(2S)-2-amino-4-[(S)-methanesulfinyl]butanoic acid

• ChemBase ID: 2203
• Molecular Formular: C5H11NO3S
• Molecular Mass: 165.21074
• Monoisotopic Mass: 165.04596422
• SMILES: C[S@](=O)CC[C@H](N)C(=O)O
• Canonical SMILES: C[S@](=O)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1
• InChIKey: QEFRNWWLZKMPFJ-MFXDVPHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-[(S)-methanesulfinyl]butanoic acid
• IUPAC Traditional name: L-methionine (S)-S-oxide
• Synonyms: S-Oxymethionine

Database IDs

• CAS Number: 2006-10-2
• PubChem SID: 46508428; 160965656
• PubChem CID: 9577091; 10909908

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7416966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.5651937
• LogD (pH = 7.4): -4.572895
• Log P: -4.5652614
• Molar Refractivity: 39.3427 cm^3
• Polarizability: 15.68321 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.4
• LOG S: -0.49
• Solubility (Water): 5.40e+01 g/l

DETAILS

DrugBank - DB02467

Drug information: experimental