4-amino-7-methyloctanoic acid

• ChemBase ID: 188466
• Molecular Formular: C9H19NO2
• Molecular Mass: 173.25266
• Monoisotopic Mass: 173.14157885
• SMILES: C(=O)(CCC(N)CCC(C)C)O
• Canonical SMILES: NC(CCC(=O)O)CCC(C)C
• InChI: InChI=1S/C9H19NO2/c1-7(2)3-4-8(10)5-6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)
• InChIKey: LELWHURTQJGPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-7-methyloctanoic acid
• IUPAC Traditional name: 4-amino-7-methyloctanoic acid

Database IDs

• PubChem SID: 164244376
• PubChem CID: 2832748

CALCULATED PROPERTIES

• Acid pKa: 4.843104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8394902
• LogD (pH = 7.4): -0.77028406
• Log P: -0.77059025
• Molar Refractivity: 48.1512 cm^3
• Polarizability: 19.344717 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds