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

• ChemBase ID: 119568
• Molecular Formular: C10H20N2O3
• Molecular Mass: 216.2774
• Monoisotopic Mass: 216.14739251
• SMILES: C(=O)(NC(C(=O)O)C(C)C)C(N)C(C)C
• Canonical SMILES: CC(C(C(=O)NC(C(=O)O)C(C)C)N)C
• InChI: InChI=1S/C10H20N2O3/c1-5(2)7(11)9(13)12-8(6(3)4)10(14)15/h5-8H,11H2,1-4H3,(H,12,13)(H,14,15)
• InChIKey: KRNYOVHEKOBTEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-methylbutanamido)-3-methylbutanoic acid
• IUPAC Traditional name: val-val
• Synonyms: 2-(2-amino-3-methylbutanamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 162107668
• PubChem CID: 409682

CALCULATED PROPERTIES

• Acid pKa: 4.013456
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6122735
• LogD (pH = 7.4): -1.630824
• Log P: -1.6052754
• Molar Refractivity: 55.7859 cm^3
• Polarizability: 22.433071 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true