2-({[5-carbamoyl-2-(propan-2-yloxy)phenyl]carbamoyl}methyl)benzoic acid

• ChemBase ID: 225337
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: c1(NC(=O)Cc2c(C(=O)O)cccc2)c(OC(C)C)ccc(C(=O)N)c1
• Canonical SMILES: CC(Oc1ccc(cc1NC(=O)Cc1ccccc1C(=O)O)C(=O)N)C
• InChI: InChI=1S/C19H20N2O5/c1-11(2)26-16-8-7-13(18(20)23)9-15(16)21-17(22)10-12-5-3-4-6-14(12)19(24)25/h3-9,11H,10H2,1-2H3,(H2,20,23)(H,21,22)(H,24,25)
• InChIKey: ZFMUFDZZVKLZQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[5-carbamoyl-2-(propan-2-yloxy)phenyl]carbamoyl}methyl)benzoic acid
• IUPAC Traditional name: 2-{[(5-carbamoyl-2-isopropoxyphenyl)carbamoyl]methyl}benzoic acid

Database IDs

• PubChem SID: 164281247
• PubChem CID: 56763548

CALCULATED PROPERTIES

• Acid pKa: 3.851604
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.516854
• LogD (pH = 7.4): -1.0687
• Log P: 2.169231
• Molar Refractivity: 97.6081 cm^3
• Polarizability: 36.19995 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds