2-(2-amino-3-methylbutanamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 133881
• Molecular Formular: C10H20N2O3S
• Molecular Mass: 248.3424
• Monoisotopic Mass: 248.11946351
• SMILES: CC(C)C(C(=O)NC(CCSC)C(=O)O)N
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)C(C(C)C)N
• InChI: InChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)
• InChIKey: YSGSDAIMSCVPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-methylbutanamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(2-amino-3-methylbutanamido)-4-(methylsulfanyl)butanoic acid
• Synonyms: Val-Met

Database IDs

• CAS Number: 14486-09-0
• MDL Number: MFCD00038288
• PubChem SID: 162228158; 24900752
• PubChem CID: 292427

CALCULATED PROPERTIES

• Acid pKa: 3.9261847
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8467214
• LogD (pH = 7.4): -1.867317
• Log P: -1.8411261
• Molar Refractivity: 63.879 cm^3
• Polarizability: 25.498196 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 7
• 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