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

• ChemBase ID: 131652
• Molecular Formular: C11H22N2O3S
• Molecular Mass: 262.36898
• Monoisotopic Mass: 262.13511357
• SMILES: CC(C)CC(C(=O)NC(CCSC)C(=O)O)N
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)C(CC(C)C)N
• InChI: InChI=1S/C11H22N2O3S/c1-7(2)6-8(12)10(14)13-9(11(15)16)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)
• InChIKey: NTISAKGPIGTIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4-methylpentanamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: leu-met
• Synonyms: Leu-Met

Database IDs

• CAS Number: 36077-39-1
• MDL Number: MFCD00038307
• PubChem SID: 162225929
• PubChem CID: 118276

CALCULATED PROPERTIES

• Acid pKa: 3.9764068
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4806086
• LogD (pH = 7.4): -1.5060037
• Log P: -1.474415
• Molar Refractivity: 68.557 cm^3
• Polarizability: 27.330433 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3