2-amino-3-methylpentanamide; acetic acid

• ChemBase ID: 234414
• Molecular Formular: C8H18N2O3
• Molecular Mass: 190.24012
• Monoisotopic Mass: 190.13174245
• SMILES: C(=O)(C(N)C(CC)C)N.C(=O)(O)C
• Canonical SMILES: CC(=O)O.CCC(C(C(=O)N)N)C
• InChI: InChI=1S/C6H14N2O.C2H4O2/c1-3-4(2)5(7)6(8)9;1-2(3)4/h4-5H,3,7H2,1-2H3,(H2,8,9);1H3,(H,3,4)
• InChIKey: DVEQMLHVZJPRIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methylpentanamide; acetic acid
• IUPAC Traditional name: 2-amino-3-methylpentanamide; acetic acid
• Synonyms: 2-amino-3-methylpentanamide acetate

Database IDs

• MDL Number: MFCD08447119
• PubChem SID: 164290324
• PubChem CID: 16243055

CALCULATED PROPERTIES

• Acid pKa: 16.687603
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.776255
• LogD (pH = 7.4): -1.1942484
• Log P: -0.05359004
• Molar Refractivity: 35.9161 cm^3
• Polarizability: 14.517068 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.105

Product Information

• Purity: 95%
• Salt Data: CH3COOH