2-[(carboxymethyl)(3-sulfopropyl)amino]acetic acid

• ChemBase ID: 169945
• Molecular Formular: C7H13NO7S
• Molecular Mass: 255.24562
• Monoisotopic Mass: 255.04127276
• SMILES: C(CCN(CC(=O)O)CC(=O)O)S(=O)(=O)O
• Canonical SMILES: OC(=O)CN(CC(=O)O)CCCS(=O)(=O)O
• InChI: InChI=1S/C7H13NO7S/c9-6(10)4-8(5-7(11)12)2-1-3-16(13,14)15/h1-5H2,(H,9,10)(H,11,12)(H,13,14,15)
• InChIKey: CYENWLQMKHLYKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carboxymethyl)(3-sulfopropyl)amino]acetic acid
• IUPAC Traditional name: [(carboxymethyl)(3-sulfopropyl)amino]acetic acid
• Synonyms: N-(Carboxymethyl)-N-(3-sulfopropyl)-glycine; Homotaurine N,N-Diacetic Acid

Database IDs

• CAS Number: 134152-15-1
• PubChem SID: 162264077
• PubChem CID: 125932

CALCULATED PROPERTIES

• Acid pKa: -1.1827618
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -9.002471
• LogD (pH = 7.4): -10.582016
• Log P: -3.28182
• Molar Refractivity: 51.709 cm^3
• Polarizability: 21.211811 Å^3
• Polar Surface Area: 132.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H656210

It is an antagonist and inhibitor.