4-carbamoyl-3-{4-[(7-methyloctyl)oxy]phenyl}butanoic acid

• ChemBase ID: 182337
• Molecular Formular: C20H31NO4
• Molecular Mass: 349.46444
• Monoisotopic Mass: 349.22530848
• SMILES: C(CC(=O)N)(CC(=O)O)c1ccc(cc1)OCCCCCCC(C)C
• Canonical SMILES: CC(CCCCCCOc1ccc(cc1)C(CC(=O)O)CC(=O)N)C
• InChI: InChI=1S/C20H31NO4/c1-15(2)7-5-3-4-6-12-25-18-10-8-16(9-11-18)17(13-19(21)22)14-20(23)24/h8-11,15,17H,3-7,12-14H2,1-2H3,(H2,21,22)(H,23,24)
• InChIKey: ZCGJBJLIAOLTAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-3-{4-[(7-methyloctyl)oxy]phenyl}butanoic acid
• IUPAC Traditional name: 4-carbamoyl-3-{4-[(7-methyloctyl)oxy]phenyl}butanoic acid

Database IDs

• PubChem SID: 164238247
• PubChem CID: 4362512

CALCULATED PROPERTIES

• Acid pKa: 4.0942416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4722457
• LogD (pH = 7.4): 0.7889362
• Log P: 3.8914876
• Molar Refractivity: 97.8932 cm^3
• Polarizability: 38.50503 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds