(2S)-6-(6-aminohexanamido)-2-[bis(carboxymethyl)amino]hexanoic acid

• ChemBase ID: 159895
• Molecular Formular: C16H29N3O7
• Molecular Mass: 375.41736
• Monoisotopic Mass: 375.20055028
• SMILES: NCCCCCC(=O)NCCCC[C@H](N(CC(=O)O)CC(=O)O)C(=O)O
• Canonical SMILES: NCCCCCC(=O)NCCCC[C@H](N(CC(=O)O)CC(=O)O)C(=O)O
• InChI: InChI=1S/C16H29N3O7/c17-8-4-1-2-7-13(20)18-9-5-3-6-12(16(25)26)19(10-14(21)22)11-15(23)24/h12H,1-11,17H2,(H,18,20)(H,21,22)(H,23,24)(H,25,26)/t12-/m0/s1
• InChIKey: FHJGDBAWMRVKAB-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-(6-aminohexanamido)-2-[bis(carboxymethyl)amino]hexanoic acid
• IUPAC Traditional name: (2S)-6-(6-aminohexanamido)-2-[bis(carboxymethyl)amino]hexanoic acid
• Synonyms: AC-NTA; N6-(6-Amino-1-oxohexyl)-N2,N2-bis(carboxymethyl)-L-lysine; Aminocaproic Nitrilotriacetic Acid

Database IDs

• CAS Number: 1043881-31-7
• PubChem SID: 162254030
• PubChem CID: 29971403

CALCULATED PROPERTIES

• Acid pKa: 2.302039
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -5.881685
• LogD (pH = 7.4): -8.8990345
• Log P: -4.0790334
• Molar Refractivity: 91.5079 cm^3
• Polarizability: 36.189358 Å^3
• Polar Surface Area: 170.26 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Aqueous Acids; Methanol; Water
• Apperance: Light Yellow Solid
• Melting Point: >158°C dec.

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A603005

A metal chelating agent.

REFERENCES

• Zongshi, Ji., et al.: Analytical Biochem., 240, 0349, 197 (1996)