2-[bis(carboxymethyl)amino]-6-(6-{[(tert-butoxy)carbonyl]amino}hexanamido)hexanoic acid

• ChemBase ID: 162468
• Molecular Formular: C21H37N3O9
• Molecular Mass: 475.53318
• Monoisotopic Mass: 475.25297978
• SMILES: N(CCCCCC(=O)NCCCCC(N(CC(=O)O)CC(=O)O)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(NCCCCC(N(CC(=O)O)CC(=O)O)C(=O)O)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H37N3O9/c1-21(2,3)33-20(32)23-12-7-4-5-10-16(25)22-11-8-6-9-15(19(30)31)24(13-17(26)27)14-18(28)29/h15H,4-14H2,1-3H3,(H,22,25)(H,23,32)(H,26,27)(H,28,29)(H,30,31)
• InChIKey: LBCVPQNRDSBAQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(carboxymethyl)amino]-6-(6-{[(tert-butoxy)carbonyl]amino}hexanamido)hexanoic acid
• IUPAC Traditional name: 2-[bis(carboxymethyl)amino]-6-{6-[(tert-butoxycarbonyl)amino]hexanamido}hexanoic acid
• Synonyms: t-Boc-AC-NTA; t-Boc-aminocaproicnitrilotriacetic Acid

Database IDs

• CAS Number: 1039123-88-0
• PubChem SID: 162256603
• PubChem CID: 3661073

CALCULATED PROPERTIES

• Acid pKa: 2.3020391
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -4.2268214
• LogD (pH = 7.4): -8.606777
• Log P: -0.08625799
• Molar Refractivity: 116.3809 cm^3
• Polarizability: 45.827824 Å^3
• Polar Surface Area: 182.57 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF
• Apperance: Pale Yellow Solid
• Melting Point: 128-130°C