2-({[4-(carboxymethyl)phenyl]carbamoyl}methyl)benzoic acid

• ChemBase ID: 225671
• Molecular Formular: C17H15NO5
• Molecular Mass: 313.3047
• Monoisotopic Mass: 313.09502259
• SMILES: C(=O)(Cc1c(C(=O)O)cccc1)Nc1ccc(CC(=O)O)cc1
• Canonical SMILES: O=C(Cc1ccccc1C(=O)O)Nc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C17H15NO5/c19-15(10-12-3-1-2-4-14(12)17(22)23)18-13-7-5-11(6-8-13)9-16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)(H,22,23)
• InChIKey: FUGVAYLBJFWJBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[4-(carboxymethyl)phenyl]carbamoyl}methyl)benzoic acid
• IUPAC Traditional name: 2-({[4-(carboxymethyl)phenyl]carbamoyl}methyl)benzoic acid

Database IDs

• PubChem SID: 164281581
• PubChem CID: 71753450

CALCULATED PROPERTIES

• Acid pKa: 3.598108
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.79322904
• LogD (pH = 7.4): -4.0220265
• Log P: 2.3406272
• Molar Refractivity: 84.2067 cm^3
• Polarizability: 31.359745 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds