tert-butyl 2-[(1-{bis[2-(tert-butoxy)-2-oxoethyl]amino}-3-{4-[2-({[(tert-butoxy)carbonyl]amino}oxy)acetamido]phenyl}propan-2-yl)[2-(tert-butoxy)-2-oxoethyl]amino]acetate

• ChemBase ID: 162517
• Molecular Formular: C40H66N4O12
• Molecular Mass: 794.97164
• Monoisotopic Mass: 794.46772357
• SMILES: C(C)(C)(C)OC(=O)NOCC(=O)Nc1ccc(cc1)CC(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)CC(N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CONC(=O)OC(C)(C)C
• InChI: InChI=1S/C40H66N4O12/c1-36(2,3)52-31(46)22-43(23-32(47)53-37(4,5)6)21-29(44(24-33(48)54-38(7,8)9)25-34(49)55-39(10,11)12)20-27-16-18-28(19-17-27)41-30(45)26-51-42-35(50)56-40(13,14)15/h16-19,29H,20-26H2,1-15H3,(H,41,45)(H,42,50)
• InChIKey: PXAWVIHJJQWWGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(1-{bis[2-(tert-butoxy)-2-oxoethyl]amino}-3-{4-[2-({[(tert-butoxy)carbonyl]amino}oxy)acetamido]phenyl}propan-2-yl)[2-(tert-butoxy)-2-oxoethyl]amino]acetate
• IUPAC Traditional name: tert-butyl 2-[(1-{bis[2-(tert-butoxy)-2-oxoethyl]amino}-3-[4-(2-{[(tert-butoxycarbonyl)amino]oxy}acetamido)phenyl]propan-2-yl)[2-(tert-butoxy)-2-oxoethyl]amino]acetate
• Synonyms: 4-(N-Boc-aminoxyacetamido)benzyl Ethylenediaminetetraacetic Acid, Tetra(t-butyl) Ester

Database IDs

• CAS Number: 1216552-27-0
• PubChem SID: 162256652
• PubChem CID: 45038390

CALCULATED PROPERTIES

• Acid pKa: 9.480755
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 4.89783
• LogD (pH = 7.4): 4.9459696
• Log P: 4.9498444
• Molar Refractivity: 210.1281 cm^3
• Polarizability: 82.8726 Å^3
• Polar Surface Area: 188.34 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - B620050

A Boc protected bifunctional iron chelating agent that has been employed to couple metal ions to biological molecules, including radiopharmaceutical synthesis and targeted protein hydrolysis. Bifunctional chelating reagents possess both a strong metal-bi

REFERENCES

• Greiner, D.P., et al.: Bioconjugate Chem., 8, 44 (1997)