4-methyl-2-{[4-(propan-2-yloxy)phenyl]formamido}pentanoic acid

• ChemBase ID: 201608
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: C(=O)(NC(C(=O)O)CC(C)C)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)c1ccc(cc1)OC(C)C)C
• InChI: InChI=1S/C16H23NO4/c1-10(2)9-14(16(19)20)17-15(18)12-5-7-13(8-6-12)21-11(3)4/h5-8,10-11,14H,9H2,1-4H3,(H,17,18)(H,19,20)
• InChIKey: KZDGBADUKXFACQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{[4-(propan-2-yloxy)phenyl]formamido}pentanoic acid
• IUPAC Traditional name: 2-[(4-isopropoxyphenyl)formamido]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164257518
• PubChem CID: 3475296

CALCULATED PROPERTIES

• Acid pKa: 3.5004954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.97290546
• LogD (pH = 7.4): -0.41111436
• Log P: 2.9641316
• Molar Refractivity: 79.9158 cm^3
• Polarizability: 30.94011 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds