2-amino-4-hydroxy-3-methylpentanoic acid

• ChemBase ID: 10314
• Molecular Formular: C6H13NO3
• Molecular Mass: 147.17232
• Monoisotopic Mass: 147.08954328
• SMILES: CC(C(C(C(=O)O)N)C)O
• Canonical SMILES: CC(C(C(C(=O)O)N)C)O
• InChI: InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)
• InChIKey: OSCCDBFHNMXNME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-hydroxy-3-methylpentanoic acid
• IUPAC Traditional name: 2-amino-4-hydroxy-3-methylpentanoic acid
• Synonyms: 4-Hydroxy-L-isoleucine

Database IDs

• CAS Number: 781658-23-9
• MDL Number: MFCD06799350
• PubChem SID: 160973621
• PubChem CID: 354197

CALCULATED PROPERTIES

• Acid pKa: 2.4603202
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.9314756
• LogD (pH = 7.4): -2.9373093
• Log P: -2.9314218
• Molar Refractivity: 35.7416 cm^3
• Polarizability: 14.5027485 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >200°C

Safety Information

• TSCA Listed: false

Product Information

• Purity: 97%