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

• ChemBase ID: 181614
• Molecular Formular: C28H28N2O5
• Molecular Mass: 472.53232
• Monoisotopic Mass: 472.19982201
• SMILES: C(=C\c1ccc(OC(C)C)cc1)(\C(=O)NC(C(=O)O)Cc1ccccc1)/NC(=O)c1ccccc1
• Canonical SMILES: CC(Oc1ccc(cc1)/C=C(\C(=O)NC(C(=O)O)Cc1ccccc1)/NC(=O)c1ccccc1)C
• InChI: InChI=1S/C28H28N2O5/c1-19(2)35-23-15-13-21(14-16-23)17-24(29-26(31)22-11-7-4-8-12-22)27(32)30-25(28(33)34)18-20-9-5-3-6-10-20/h3-17,19,25H,18H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/b24-17+
• InChIKey: GYGVKNHCAWTPDX-JJIBRWJFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237524
• PubChem CID: 5759389

CALCULATED PROPERTIES

• Acid pKa: 3.604922
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4980333
• LogD (pH = 7.4): 1.0474198
• Log P: 4.3887877
• Molar Refractivity: 134.3461 cm^3
• Polarizability: 51.145638 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