2-({[(3-carboxyphenyl)methyl]carbamoyl}methyl)benzoic acid

• ChemBase ID: 225384
• Molecular Formular: C17H15NO5
• Molecular Mass: 313.3047
• Monoisotopic Mass: 313.09502259
• SMILES: C(=O)(c1c(CC(=O)NCc2cc(C(=O)O)ccc2)cccc1)O
• Canonical SMILES: O=C(Cc1ccccc1C(=O)O)NCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H15NO5/c19-15(9-12-5-1-2-7-14(12)17(22)23)18-10-11-4-3-6-13(8-11)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)(H,22,23)
• InChIKey: FERFLRUOTHNNCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3-carboxyphenyl)methyl]carbamoyl}methyl)benzoic acid
• IUPAC Traditional name: 2-({[(3-carboxyphenyl)methyl]carbamoyl}methyl)benzoic acid

Database IDs

• PubChem SID: 164281294
• PubChem CID: 56763589

CALCULATED PROPERTIES

• Acid pKa: 3.630903
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0651946
• LogD (pH = 7.4): -4.3118567
• Log P: 2.0673666
• Molar Refractivity: 83.2095 cm^3
• Polarizability: 31.342972 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