6-[3-methyl-2-(phenylformamido)but-2-enamido]hexanoic acid

• ChemBase ID: 182815
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: C(=C(C)C)(NC(=O)c1ccccc1)C(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(C(=C(C)C)NC(=O)c1ccccc1)NCCCCCC(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-13(2)16(20-17(23)14-9-5-3-6-10-14)18(24)19-12-8-4-7-11-15(21)22/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: ZBRBYJXNQZLBNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-methyl-2-(phenylformamido)but-2-enamido]hexanoic acid
• IUPAC Traditional name: 6-[3-methyl-2-(phenylformamido)but-2-enamido]hexanoic acid

Database IDs

• PubChem SID: 164238725
• PubChem CID: 1760649

CALCULATED PROPERTIES

• Acid pKa: 4.3385777
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8008072
• LogD (pH = 7.4): -0.94515944
• Log P: 1.9896541
• Molar Refractivity: 92.446 cm^3
• Polarizability: 34.91698 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds