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

• ChemBase ID: 104369
• Molecular Formular: C11H22N2O3S
• Molecular Mass: 262.36898
• Monoisotopic Mass: 262.13511357
• SMILES: CSCCC(N)C(=O)NC(CC(C)C)C(=O)O
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)O)CC(C)C)N
• InChI: InChI=1S/C11H22N2O3S/c1-7(2)6-9(11(15)16)13-10(14)8(12)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)
• InChIKey: PBOUVYGPDSARIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-4-(methylsulfanyl)butanamido]-4-methylpentanoic acid
• IUPAC Traditional name: met-leu
• Synonyms: MET-LEU

Database IDs

• CAS Number: 14486-16-9
• PubChem SID: 162091797
• PubChem CID: 3425788

CALCULATED PROPERTIES

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.9766798
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4805241
• LogD (pH = 7.4): -1.507253
• Log P: -1.4743662
• Molar Refractivity: 68.557 cm^3
• Polarizability: 27.330433 Å^3
• Polar Surface Area: 92.42 Å^2

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02155705

Crystalline