2-(2-amino-3-methylpentanamido)-3-methylbutanoic acid

• ChemBase ID: 102543
• Molecular Formular: C11H22N2O3
• Molecular Mass: 230.30398
• Monoisotopic Mass: 230.16304257
• SMILES: CCC(C)C(N)C(=O)NC(C(C)C)C(=O)O
• Canonical SMILES: CCC(C(C(=O)NC(C(=O)O)C(C)C)N)C
• InChI: InChI=1S/C11H22N2O3/c1-5-7(4)8(12)10(14)13-9(6(2)3)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)
• InChIKey: BCXBIONYYJCSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-methylpentanamido)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(2-amino-3-methylpentanamido)-3-methylbutanoic acid
• Synonyms: ILE-VAL

Database IDs

• CAS Number: 41017-96-3
• PubChem SID: 162089986
• PubChem CID: 435949

CALCULATED PROPERTIES

• Acid pKa: 4.0632734
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1687351
• LogD (pH = 7.4): -1.1864514
• Log P: -1.1608226
• Molar Refractivity: 60.3869 cm^3
• Polarizability: 24.26529 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C