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

• ChemBase ID: 184277
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: C(=C\c1ccccc1)(/NC(=O)c1ccc(OCC(C)C)cc1)\C(=O)NCCCC(=O)O
• Canonical SMILES: CC(COc1ccc(cc1)C(=O)N/C(=C/c1ccccc1)/C(=O)NCCCC(=O)O)C
• InChI: InChI=1S/C24H28N2O5/c1-17(2)16-31-20-12-10-19(11-13-20)23(29)26-21(15-18-7-4-3-5-8-18)24(30)25-14-6-9-22(27)28/h3-5,7-8,10-13,15,17H,6,9,14,16H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)/b21-15+
• InChIKey: VEJRUJMKGPRFQP-RCCKNPSSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240187
• PubChem CID: 5766788

CALCULATED PROPERTIES

• Acid pKa: 3.968115
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6198564
• LogD (pH = 7.4): -0.016959392
• Log P: 3.1602914
• Molar Refractivity: 119.2644 cm^3
• Polarizability: 45.245186 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds