2-acetamidohexanoic acid

• ChemBase ID: 108191
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: CCCCC(NC(=O)C)C(=O)O
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C
• InChI: InChI=1S/C8H15NO3/c1-3-4-5-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)
• InChIKey: JDMCEGLQFSOMQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamidohexanoic acid
• IUPAC Traditional name: DL-norleucine, N-acetyl-
• Synonyms: N-ACETYL-DL-NORLEUCINE

Database IDs

• CAS Number: 7682-16-8
• PubChem SID: 162095085
• PubChem CID: 306142

CALCULATED PROPERTIES

• Acid pKa: 4.2019005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6650939
• LogD (pH = 7.4): -2.3803685
• Log P: 0.651795
• Molar Refractivity: 43.6671 cm^3
• Polarizability: 17.246698 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206406

MP Biomedicals Rare Chemical collection