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

• ChemBase ID: 225474
• Molecular Formular: C17H16N2O4
• Molecular Mass: 312.31994
• Monoisotopic Mass: 312.111007
• SMILES: C(=O)(Nc1cc(CC(=O)N)ccc1)Cc1c(C(=O)O)cccc1
• Canonical SMILES: O=C(Cc1ccccc1C(=O)O)Nc1cccc(c1)CC(=O)N
• InChI: InChI=1S/C17H16N2O4/c18-15(20)9-11-4-3-6-13(8-11)19-16(21)10-12-5-1-2-7-14(12)17(22)23/h1-8H,9-10H2,(H2,18,20)(H,19,21)(H,22,23)
• InChIKey: IHOKHYQJYTUJCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281384
• PubChem CID: 56763669

CALCULATED PROPERTIES

• Acid pKa: 3.8516002
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.11869209
• LogD (pH = 7.4): -1.704239
• Log P: 1.5336846
• Molar Refractivity: 86.0289 cm^3
• Polarizability: 32.035194 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds