2-[2-amino-4-(methylsulfanyl)butanamido]propanoic acid

• ChemBase ID: 104299
• Molecular Formular: C8H16N2O3S
• Molecular Mass: 220.28924
• Monoisotopic Mass: 220.08816338
• SMILES: CSCCC(N)C(=O)NC(C)C(=O)O
• Canonical SMILES: CC(C(=O)O)NC(=O)C(CCSC)N
• InChI: InChI=1S/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)
• InChIKey: JHKXZYLNVJRAAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-4-(methylsulfanyl)butanamido]propanoic acid
• IUPAC Traditional name: 2-[2-amino-4-(methylsulfanyl)butanamido]propanoic acid
• Synonyms: MET-ALA; Met-Ala

Database IDs

• CAS Number: 3061-96-9
• MDL Number: MFCD11939789
• PubChem SID: 162091662
• PubChem CID: 14878381

CALCULATED PROPERTIES

• Acid pKa: 3.8087428
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7321837
• LogD (pH = 7.4): -2.7622395
• Log P: -2.7283118
• Molar Refractivity: 54.8834 cm^3
• Polarizability: 21.83974 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3

DETAILS

MP Biomedicals - 02155369

Crystalline