3-(methylcarbamoyl)-2-{4-[(5-methylhexyl)oxy]phenyl}propanoic acid

• ChemBase ID: 182495
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: C(=O)(C(CC(=O)NC)c1ccc(cc1)OCCCCC(C)C)O
• Canonical SMILES: CNC(=O)CC(c1ccc(cc1)OCCCCC(C)C)C(=O)O
• InChI: InChI=1S/C18H27NO4/c1-13(2)6-4-5-11-23-15-9-7-14(8-10-15)16(18(21)22)12-17(20)19-3/h7-10,13,16H,4-6,11-12H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: ZQWGNNAVPAGJBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylcarbamoyl)-2-{4-[(5-methylhexyl)oxy]phenyl}propanoic acid
• IUPAC Traditional name: 3-(methylcarbamoyl)-2-{4-[(5-methylhexyl)oxy]phenyl}propanoic acid

Database IDs

• PubChem SID: 164238405
• PubChem CID: 3499498

CALCULATED PROPERTIES

• Acid pKa: 4.0455003
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5715743
• LogD (pH = 7.4): -0.094969
• Log P: 3.0374248
• Molar Refractivity: 89.0128 cm^3
• Polarizability: 34.82568 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds