tert-butyl (2S)-6-(6-{[(benzyloxy)carbonyl]amino}hexanamido)-2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}hexanoate

• ChemBase ID: 161767
• Molecular Formular: C36H59N3O9
• Molecular Mass: 677.86836
• Monoisotopic Mass: 677.42513048
• SMILES: N(CCCCCC(=O)NCCCC[C@H](N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(NCCCC[C@@H](C(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C36H59N3O9/c1-34(2,3)46-30(41)24-39(25-31(42)47-35(4,5)6)28(32(43)48-36(7,8)9)20-15-17-22-37-29(40)21-14-11-16-23-38-33(44)45-26-27-18-12-10-13-19-27/h10,12-13,18-19,28H,11,14-17,20-26H2,1-9H3,(H,37,40)(H,38,44)/t28-/m0/s1
• InChIKey: RFUUSLGZROGYBV-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-6-(6-{[(benzyloxy)carbonyl]amino}hexanamido)-2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}hexanoate
• IUPAC Traditional name: tert-butyl (2S)-6-(6-{[(benzyloxy)carbonyl]amino}hexanamido)-2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}hexanoate
• Synonyms: N-Benzyloxycarbonyl Aminocaproic Nitrilotriacetic Acid Tri-tert-butylester

Database IDs

• PubChem SID: 162255902
• PubChem CID: 71313885

CALCULATED PROPERTIES

• Acid pKa: 15.229039
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.132374
• LogD (pH = 7.4): 5.132679
• Log P: 5.132683
• Molar Refractivity: 182.912 cm^3
• Polarizability: 72.54474 Å^3
• Polar Surface Area: 149.57 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - B286195

A metal chelating agent.

REFERENCES

• Zongshi, J. et al.; Analytical Biochem., 240, 349, 197 (1996)