2-amino-2-methyl-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 155325
• Molecular Formular: C6H13NO2S
• Molecular Mass: 163.23792
• Monoisotopic Mass: 163.06669966
• SMILES: CC(CCSC)(C(=O)O)N
• Canonical SMILES: CC(C(=O)O)(CCSC)N
• InChI: InChI=1S/C6H13NO2S/c1-6(7,5(8)9)3-4-10-2/h3-4,7H2,1-2H3,(H,8,9)
• InChIKey: ZYVMPHJZWXIFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methyl-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-amino-2-methyl-4-(methylsulfanyl)butanoic acid
• Synonyms: Methionine antagonist; α-Methyl-DL-methionine

Database IDs

• CAS Number: 2749-07-7
• MDL Number: MFCD00055919
• PubChem SID: 162249463; 24896913
• PubChem CID: 2111

CALCULATED PROPERTIES

• Acid pKa: 2.5759182
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7570655
• LogD (pH = 7.4): -1.7584679
• Log P: -1.7568226
• Molar Refractivity: 42.2993 cm^3
• Polarizability: 16.900713 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C6H13NO2S

DETAILS

Sigma Aldrich - M4252

Biochem/physiol Actions
α-Methyl-DL-methionine is a methionine antagonist.