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

• ChemBase ID: 225599
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: C(=O)(c1c(CC(=O)NCCCC(=O)O)cccc1)O
• Canonical SMILES: OC(=O)CCCNC(=O)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C13H15NO5/c15-11(14-7-3-6-12(16)17)8-9-4-1-2-5-10(9)13(18)19/h1-2,4-5H,3,6-8H2,(H,14,15)(H,16,17)(H,18,19)
• InChIKey: BMEBXDMTMSTGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281509
• PubChem CID: 71753383

CALCULATED PROPERTIES

• Acid pKa: 3.5914218
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2656617
• LogD (pH = 7.4): -5.5091267
• Log P: 0.6889677
• Molar Refractivity: 66.8797 cm^3
• Polarizability: 25.521288 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds