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

• ChemBase编号: 161697
• 分子式: C30H48N2O8
• 平均质量: 564.71072
• 单一同位素质量: 564.34106651
• SMILES: c1cccc(c1)COC(=O)NCCCC[C@H](N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC[C@@H](C(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H48N2O8/c1-28(2,3)38-24(33)19-32(20-25(34)39-29(4,5)6)23(26(35)40-30(7,8)9)17-13-14-18-31-27(36)37-21-22-15-11-10-12-16-22/h10-12,15-16,23H,13-14,17-21H2,1-9H3,(H,31,36)/t23-/m0/s1
• InChIKey: XWZZIOGTEIOOAN-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S)-6-{[(benzyloxy)carbonyl]amino}-2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}hexanoate
• IUPAC传统名: tert-butyl (2S)-6-{[(benzyloxy)carbonyl]amino}-2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}hexanoate
• 别名: N2,N2-Bis[2-(1,1-dimethylethoxy)-2-oxoethyl]-N6-[(phenylmethoxy)carbonyl]-L-lysine 1,1-Dimethylethyl Ester; (5S)-N-Benzyloxycarbonyl-N-(5-Amino-1-carboxypentyl)iminodiacetic Acid, Tri-t-butyl Ester

登记号

• CAS号: 205379-07-3
• PubChem SID: 162255832
• PubChem CID: 67199157

理论计算性质

• Acid pKa: 15.340524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8228474
• LogD (pH = 7.4): 4.823151
• Log P: 4.823155
• 摩尔折射率: 151.4521 cm^3
• 极化性: 60.27969 Å^3
• 极化表面积: 120.47 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Hexane
• 外观: Clear Colourless Oil

详细说明

Toronto Research Chemicals - B285896

A protected chelating agent.

参考文献

• Hochuli, E., et al.: J. of Chromatography, 411, 177 (1987)