3-[(2E)-2-[(4-butoxyphenyl)formamido]-3-(4-methoxyphenyl)prop-2-enamido]propanoic acid

• ChemBase ID: 182710
• Molecular Formular: C24H28N2O6
• Molecular Mass: 440.48892
• Monoisotopic Mass: 440.19473663
• SMILES: C(=C\c1ccc(cc1)OC)(/NC(=O)c1ccc(cc1)OCCCC)\C(=O)NCCC(=O)O
• Canonical SMILES: CCCCOc1ccc(cc1)C(=O)N/C(=C/c1ccc(cc1)OC)/C(=O)NCCC(=O)O
• InChI: InChI=1S/C24H28N2O6/c1-3-4-15-32-20-11-7-18(8-12-20)23(29)26-21(24(30)25-14-13-22(27)28)16-17-5-9-19(31-2)10-6-17/h5-12,16H,3-4,13-15H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)/b21-16+
• InChIKey: PLQPVHDAKQRIDG-LTGZKZEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-2-[(4-butoxyphenyl)formamido]-3-(4-methoxyphenyl)prop-2-enamido]propanoic acid
• IUPAC Traditional name: 3-[(2E)-2-[(4-butoxyphenyl)formamido]-3-(4-methoxyphenyl)prop-2-enamido]propanoic acid

Database IDs

• PubChem SID: 164238620
• PubChem CID: 5924547

CALCULATED PROPERTIES

• Acid pKa: 3.7771811
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0690618
• LogD (pH = 7.4): -0.4792748
• Log P: 2.7935548
• Molar Refractivity: 121.102 cm^3
• Polarizability: 45.93968 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds