2-[(2-benzamidophenyl)formamido]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 193063
• Molecular Formular: C23H20N2O5
• Molecular Mass: 404.4153
• Monoisotopic Mass: 404.13722175
• SMILES: C(=O)(c1c(NC(=O)c2ccccc2)cccc1)NC(C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: OC(=O)C(NC(=O)c1ccccc1NC(=O)c1ccccc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H20N2O5/c26-17-12-10-15(11-13-17)14-20(23(29)30)25-22(28)18-8-4-5-9-19(18)24-21(27)16-6-2-1-3-7-16/h1-13,20,26H,14H2,(H,24,27)(H,25,28)(H,29,30)
• InChIKey: LRESXRWKLNWOGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-benzamidophenyl)formamido]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 2-[(2-benzamidophenyl)formamido]-3-(4-hydroxyphenyl)propanoic acid

Database IDs

• PubChem SID: 164248973
• PubChem CID: 2883292

CALCULATED PROPERTIES

• Acid pKa: 3.2519386
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.9605386
• LogD (pH = 7.4): 0.749445
• Log P: 4.188956
• Molar Refractivity: 112.745 cm^3
• Polarizability: 42.0183 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds