2-amino-3-(methylsulfanyl)butanoic acid

• ChemBase ID: 133574
• Molecular Formular: C5H11NO2S
• Molecular Mass: 149.21134
• Monoisotopic Mass: 149.0510496
• SMILES: CC(C(C(=O)O)N)SC
• Canonical SMILES: CSC(C(C(=O)O)N)C
• InChI: InChI=1S/C5H11NO2S/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
• InChIKey: PWDYHRMBGRYCAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-amino-3-(methylsulfanyl)butanoic acid
• Synonyms: 2-Amino-3-(methylthio)butyric acid; DL-4-Thiaisoleucine

Database IDs

• CAS Number: 443-80-1
• MDL Number: MFCD00056745
• PubChem SID: 24900361; 162227851
• PubChem CID: 3080549

CALCULATED PROPERTIES

• Acid pKa: 2.5390048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0140283
• LogD (pH = 7.4): -2.019691
• Log P: -2.0139267
• Molar Refractivity: 37.2656 cm^3
• Polarizability: 15.070973 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• 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
• Storage Temperature: -20°C