3-(4-hydroxyphenyl)-2-{[2-(4-methylbenzamido)phenyl]formamido}propanoic acid

• ChemBase ID: 193499
• Molecular Formular: C24H22N2O5
• Molecular Mass: 418.44188
• Monoisotopic Mass: 418.15287181
• SMILES: C(=O)(c1c(NC(=O)c2ccc(cc2)C)cccc1)NC(C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C24H22N2O5/c1-15-6-10-17(11-7-15)22(28)25-20-5-3-2-4-19(20)23(29)26-21(24(30)31)14-16-8-12-18(27)13-9-16/h2-13,21,27H,14H2,1H3,(H,25,28)(H,26,29)(H,30,31)
• InChIKey: XGZCRJKXOPENTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-2-{[2-(4-methylbenzamido)phenyl]formamido}propanoic acid
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-2-{[2-(4-methylbenzamido)phenyl]formamido}propanoic acid

Database IDs

• PubChem SID: 164249409
• PubChem CID: 3739750

CALCULATED PROPERTIES

• Acid pKa: 3.2631245
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.4845343
• LogD (pH = 7.4): 1.2651377
• Log P: 4.702377
• Molar Refractivity: 117.7862 cm^3
• Polarizability: 43.779884 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