2-({4-[(carboxymethyl)carbamoyl]phenyl}formamido)acetic acid

• ChemBase ID: 233368
• Molecular Formular: C12H12N2O6
• Molecular Mass: 280.23348
• Monoisotopic Mass: 280.06953611
• SMILES: C(=O)(NCC(=O)O)c1ccc(C(=O)NCC(=O)O)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)NCC(=O)O)NCC(=O)O
• InChI: InChI=1S/C12H12N2O6/c15-9(16)5-13-11(19)7-1-2-8(4-3-7)12(20)14-6-10(17)18/h1-4H,5-6H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18)
• InChIKey: SNKLTOILIHVGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(carboxymethyl)carbamoyl]phenyl}formamido)acetic acid
• IUPAC Traditional name: {[4-(carboxymethylcarbamoyl)phenyl]formamido}acetic acid
• Synonyms: [(4-{[(carboxymethyl)amino]carbonyl}benzoyl)amino]acetic acid

Database IDs

• CAS Number: 22578-94-5
• MDL Number: MFCD00044039
• PubChem SID: 164289278
• PubChem CID: 89759

CALCULATED PROPERTIES

• Acid pKa: 2.7763956
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.7041245
• LogD (pH = 7.4): -7.851162
• Log P: -0.92215484
• Molar Refractivity: 66.1774 cm^3
• Polarizability: 24.654016 Å^3
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): -0.374

Product Information

• Purity: 95%