3-[(2Z)-2-{[4-(2-methylpropoxy)phenyl]formamido}-3-phenylprop-2-enamido]propanoic acid

• ChemBase ID: 181804
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: C(=C\c1ccccc1)(\NC(=O)c1ccc(OCC(C)C)cc1)/C(=O)NCCC(=O)O
• Canonical SMILES: CC(COc1ccc(cc1)C(=O)N/C(=C\c1ccccc1)/C(=O)NCCC(=O)O)C
• InChI: InChI=1S/C23H26N2O5/c1-16(2)15-30-19-10-8-18(9-11-19)22(28)25-20(14-17-6-4-3-5-7-17)23(29)24-13-12-21(26)27/h3-11,14,16H,12-13,15H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/b20-14-
• InChIKey: SWWAGURWRVZPNE-ZHZULCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2Z)-2-{[4-(2-methylpropoxy)phenyl]formamido}-3-phenylprop-2-enamido]propanoic acid
• IUPAC Traditional name: 3-[(2Z)-2-{[4-(2-methylpropoxy)phenyl]formamido}-3-phenylprop-2-enamido]propanoic acid

Database IDs

• PubChem SID: 164237714
• PubChem CID: 6449063

CALCULATED PROPERTIES

• Acid pKa: 3.8586464
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2258406
• LogD (pH = 7.4): -0.36294127
• Log P: 2.8716302
• Molar Refractivity: 114.5094 cm^3
• Polarizability: 43.407207 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