2-(N-{2-[bis(carboxymethyl)amino]ethyl}-2-iodoacetamido)acetic acid

• ChemBase ID: 171664
• Molecular Formular: C10H15IN2O7
• Molecular Mass: 402.13977
• Monoisotopic Mass: 401.99239883
• SMILES: C(N(C(=O)CI)CCN(CC(=O)O)CC(=O)O)C(=O)O
• Canonical SMILES: ICC(=O)N(CC(=O)O)CCN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C10H15IN2O7/c11-3-7(14)13(6-10(19)20)2-1-12(4-8(15)16)5-9(17)18/h1-6H2,(H,15,16)(H,17,18)(H,19,20)
• InChIKey: RRFVJTIQDLAUIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-{2-[bis(carboxymethyl)amino]ethyl}-2-iodoacetamido)acetic acid
• IUPAC Traditional name: (N-{2-[bis(carboxymethyl)amino]ethyl}-2-iodoacetamido)acetic acid
• Synonyms: N-Iodoacetyl-N,N',N'-ethylenediaminetriacetic Acid

Database IDs

• PubChem SID: 164227574
• PubChem CID: 71749507

CALCULATED PROPERTIES

• Acid pKa: 2.0064838
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -8.779023
• LogD (pH = 7.4): -11.272935
• Log P: -3.9225109
• Molar Refractivity: 73.616 cm^3
• Polarizability: 29.142618 Å^3
• Polar Surface Area: 135.45 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I685640

A chelatic analog of EDTA with possible NO scavenging ability.