2-[(2-carboxyethyl)amino]benzene-1,4-dicarboxylic acid

• ChemBase ID: 181814
• Molecular Formular: C11H11NO6
• Molecular Mass: 253.20814
• Monoisotopic Mass: 253.05863708
• SMILES: c1(c(cc(C(=O)O)cc1)NCCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCNc1cc(ccc1C(=O)O)C(=O)O
• InChI: InChI=1S/C11H11NO6/c13-9(14)3-4-12-8-5-6(10(15)16)1-2-7(8)11(17)18/h1-2,5,12H,3-4H2,(H,13,14)(H,15,16)(H,17,18)
• InChIKey: RUVSKZCXQIRTEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-carboxyethyl)amino]benzene-1,4-dicarboxylic acid
• IUPAC Traditional name: 2-[(2-carboxyethyl)amino]benzene-1,4-dicarboxylic acid

Database IDs

• PubChem SID: 164237724
• PubChem CID: 682517

CALCULATED PROPERTIES

• Acid pKa: 3.243973
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.770794
• LogD (pH = 7.4): -7.366079
• Log P: 0.75495774
• Molar Refractivity: 61.5482 cm^3
• Polarizability: 22.390081 Å^3
• Polar Surface Area: 123.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds