2-[(2E)-3-(4-methoxyphenyl)-2-(phenylformamido)prop-2-enamido]-4-methylpentanoic acid

• ChemBase ID: 182250
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: C(=C\c1ccc(cc1)OC)(\C(=O)NC(C(=O)O)CC(C)C)/NC(=O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)/C=C(\C(=O)NC(C(=O)O)CC(C)C)/NC(=O)c1ccccc1
• InChI: InChI=1S/C23H26N2O5/c1-15(2)13-20(23(28)29)25-22(27)19(14-16-9-11-18(30-3)12-10-16)24-21(26)17-7-5-4-6-8-17/h4-12,14-15,20H,13H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/b19-14+
• InChIKey: UPOAYKDDCLJQND-XMHGGMMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(4-methoxyphenyl)-2-(phenylformamido)prop-2-enamido]-4-methylpentanoic acid
• IUPAC Traditional name: 2-[(2E)-3-(4-methoxyphenyl)-2-(phenylformamido)prop-2-enamido]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164238160
• PubChem CID: 5722478

CALCULATED PROPERTIES

• Acid pKa: 3.6378813
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3541102
• LogD (pH = 7.4): -0.11635852
• Log P: 3.2131886
• Molar Refractivity: 114.2333 cm^3
• Polarizability: 43.40714 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds