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

• ChemBase编号: 161767
• 分子式: C36H59N3O9
• 平均质量: 677.86836
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S)-6-(6-{[(benzyloxy)carbonyl]amino}hexanamido)-2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}hexanoate
• IUPAC传统名: tert-butyl (2S)-6-(6-{[(benzyloxy)carbonyl]amino}hexanamido)-2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}hexanoate
• 别名: N-Benzyloxycarbonyl Aminocaproic Nitrilotriacetic Acid Tri-tert-butylester

登记号

• PubChem SID: 162255902
• PubChem CID: 71313885

理论计算性质

• Acid pKa: 15.229039
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.132374
• LogD (pH = 7.4): 5.132679
• Log P: 5.132683
• 摩尔折射率: 182.912 cm^3
• 极化性: 72.54474 Å^3
• 极化表面积: 149.57 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Light Yellow Oil

详细说明

Toronto Research Chemicals - B286195

A metal chelating agent.

参考文献

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