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

• ChemBase ID: 193025
• Molecular Formular: C21H18N2O6
• Molecular Mass: 394.37742
• Monoisotopic Mass: 394.11648631
• SMILES: C(=O)(c1c(NC(=O)c2occc2)cccc1)NC(C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: OC(=O)C(NC(=O)c1ccccc1NC(=O)c1ccco1)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H18N2O6/c24-14-9-7-13(8-10-14)12-17(21(27)28)23-19(25)15-4-1-2-5-16(15)22-20(26)18-6-3-11-29-18/h1-11,17,24H,12H2,(H,22,26)(H,23,25)(H,27,28)
• InChIKey: ZGYADKBYZJTQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248935
• PubChem CID: 2883524

CALCULATED PROPERTIES

• Acid pKa: 3.7139935
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.463758
• LogD (pH = 7.4): -0.06293115
• Log P: 3.2492023
• Molar Refractivity: 105.1359 cm^3
• Polarizability: 38.95221 Å^3
• Polar Surface Area: 128.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds