2-[(carboxymethyl)[(2,4-dihydroxyphenyl)methyl]amino]acetic acid

• ChemBase ID: 76567
• Molecular Formular: C11H13NO6
• Molecular Mass: 255.22402
• Monoisotopic Mass: 255.07428714
• SMILES: N(Cc1c(cc(cc1)O)O)(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(Cc1ccc(cc1O)O)CC(=O)O
• InChI: InChI=1S/C11H13NO6/c13-8-2-1-7(9(14)3-8)4-12(5-10(15)16)6-11(17)18/h1-3,13-14H,4-6H2,(H,15,16)(H,17,18)
• InChIKey: RUJCPBLFBWDYRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carboxymethyl)[(2,4-dihydroxyphenyl)methyl]amino]acetic acid
• IUPAC Traditional name: [(carboxymethyl)[(2,4-dihydroxyphenyl)methyl]amino]acetic acid
• Synonyms: 2,2'-[(2,4-Dihydroxybenzyl)imino]diacetic acid

Database IDs

• MDL Number: MFCD01593652
• PubChem SID: 162041471
• PubChem CID: 1201723

CALCULATED PROPERTIES

• Acid pKa: 2.179683
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.9457994
• LogD (pH = 7.4): -6.1378627
• Log P: -2.7431464
• Molar Refractivity: 60.7317 cm^3
• Polarizability: 23.461315 Å^3
• Polar Surface Area: 118.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant