2-{[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl](carboxymethyl)amino}acetic acid

• ChemBase ID: 287129
• Molecular Formular: C14H22N2O8
• Molecular Mass: 346.33308
• Monoisotopic Mass: 346.13761567
• SMILES: O=C(O)CN(CC(=O)O)[C@H]1[C@H](N(CC(=O)O)CC(=O)O)CCCC1
• Canonical SMILES: OC(=O)CN([C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t9-,10-/m1/s1
• InChIKey: FCKYPQBAHLOOJQ-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl](carboxymethyl)amino}acetic acid
• IUPAC Traditional name: {[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl](carboxymethyl)amino}acetic acid
• Synonyms: 2,2',2'',2'''-((1R,2R)-rel-Cyclohexane-1,2-diylbis(azanetriyl))tetraacetic acid

Database IDs

• CAS Number: 13291-61-7
• PubChem SID: 180672660
• PubChem CID: 2723845

CALCULATED PROPERTIES

• Acid pKa: 2.0010989
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -8.755355
• LogD (pH = 7.4): -13.099518
• Log P: -4.1247034
• Molar Refractivity: 78.429 cm^3
• Polarizability: 31.216417 Å^3
• Polar Surface Area: 155.68 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%