(3S)-3-amino-4-methylpentanoic acid

• ChemBase ID: 293918
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: CC(C)[C@@H](N)CC(=O)O
• Canonical SMILES: N[C@H](C(C)C)CC(=O)O
• InChI: InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
• InChIKey: GLUJNGJDHCTUJY-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-4-methylpentanoic acid
• IUPAC Traditional name: β-leucine
• Synonyms: (S)-3-Amino-4-methylpentanoic acid

Database IDs

• CAS Number: 40469-85-0
• PubChem SID: 180679449
• PubChem CID: 439734

CALCULATED PROPERTIES

• Acid pKa: 4.389496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8956381
• LogD (pH = 7.4): -1.8694875
• Log P: -1.8698627
• Molar Refractivity: 34.1172 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%