2-[(2-carboxyethyl)amino]benzoic acid

• ChemBase ID: 182757
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1(C(=O)O)c(NCCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CCNc1ccccc1C(=O)O
• InChI: InChI=1S/C10H11NO4/c12-9(13)5-6-11-8-4-2-1-3-7(8)10(14)15/h1-4,11H,5-6H2,(H,12,13)(H,14,15)
• InChIKey: IMRIVMODOMQPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-carboxyethyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(2-carboxyethyl)amino]benzoic acid

Database IDs

• PubChem SID: 164238667
• PubChem CID: 266800

CALCULATED PROPERTIES

• Acid pKa: 3.7485611
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7972423
• LogD (pH = 7.4): -3.9765098
• Log P: 1.133969
• Molar Refractivity: 54.292 cm^3
• Polarizability: 19.918167 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds