(2S)-6-{[(benzyloxy)carbonyl]amino}-2-[bis(carboxymethyl)amino]hexanoic acid

• ChemBase编号: 163628
• 分子式: C18H24N2O8
• 平均质量: 396.39176
• 单一同位素质量: 396.15326574
• SMILES: C(CCC[C@H](N(CC(=O)O)CC(=O)O)C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C18H24N2O8/c21-15(22)10-20(11-16(23)24)14(17(25)26)8-4-5-9-19-18(27)28-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,19,27)(H,21,22)(H,23,24)(H,25,26)/t14-/m0/s1
• InChIKey: RKSASMXBVVMAAS-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-6-{[(benzyloxy)carbonyl]amino}-2-[bis(carboxymethyl)amino]hexanoic acid
• IUPAC传统名: (2S)-6-{[(benzyloxy)carbonyl]amino}-2-[bis(carboxymethyl)amino]hexanoic acid
• 别名: N2,N2-Bis(carboxymethyl)-N6-[(phenylmethoxy)carbonyl]lysine; N-(5-Carbobenzyloxyamino)-1-carboxypentyl)iminodiacetic Acid; N6-Carbobenzyloxy-N2,N2-bis(carboxymethyl)lysine; N2,N2-Bis(carboxymethyl)-N6-[(phenylmethoxy)carbonyl]-L-lysine; N6-Carbobenzyloxy-N2,N2-bis(carboxymethyl)-L-lysine

登记号

• CAS号: 113231-04-2; 209052-01-7
• PubChem SID: 162257763
• PubChem CID: 7072723

理论计算性质

• Acid pKa: 3.0061226
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -4.012129
• LogD (pH = 7.4): -8.314079
• Log P: 0.19809338
• 摩尔折射率: 95.728 cm^3
• 极化性: 37.589073 Å^3
• 极化表面积: 153.47 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 165-170°C; 173-175°C

安全信息

• 保存条件: -20°C Freezer; Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - C175935

It is used in the synthesis of nickel-chelating fluorinated lipids for protein monolayer crystallizations.

Toronto Research Chemicals - C175930

It is used in the synthesis of nickel-chelating fluorinated lipids for protein monolayer crystallizations.

参考文献

• Vince, R., et al.: J. Med. Chem., 14, 402 (1971)
• Melander, W., et al.: Arch. Biochem. Biophys., 183, 200 (1971)
• Vince, R., et al.: J. Med. Chem., 14, 402 (1971)
• Melander, W., et al.: Arch. Biochem. Biophys., 183, 200 (1971)