4-[(2E)-2-(phenylformamido)-3-[4-(propan-2-yloxy)phenyl]prop-2-enamido]butanoic acid

• ChemBase ID: 180963
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: C(=C\c1ccc(OC(C)C)cc1)(/NC(=O)c1ccccc1)\C(=O)NCCCC(=O)O
• Canonical SMILES: CC(Oc1ccc(cc1)/C=C(\C(=O)NCCCC(=O)O)/NC(=O)c1ccccc1)C
• InChI: InChI=1S/C23H26N2O5/c1-16(2)30-19-12-10-17(11-13-19)15-20(23(29)24-14-6-9-21(26)27)25-22(28)18-7-4-3-5-8-18/h3-5,7-8,10-13,15-16H,6,9,14H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/b20-15+
• InChIKey: YWJNOOUVWKDHDT-HMMYKYKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-2-(phenylformamido)-3-[4-(propan-2-yloxy)phenyl]prop-2-enamido]butanoic acid
• IUPAC Traditional name: 4-[(2E)-3-(4-isopropoxyphenyl)-2-(phenylformamido)prop-2-enamido]butanoic acid

Database IDs

• PubChem SID: 164236873
• PubChem CID: 5754409

CALCULATED PROPERTIES

• Acid pKa: 3.938288
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1202165
• LogD (pH = 7.4): -0.504205
• Log P: 2.689371
• Molar Refractivity: 114.6876 cm^3
• Polarizability: 43.406834 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds