(4S)-5-(benzyloxy)-4-{[(benzyloxy)carbonyl]amino}-5-oxopentanoic acid

• ChemBase编号: 163649
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: C(C[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C20H21NO6/c22-18(23)12-11-17(19(24)26-13-15-7-3-1-4-8-15)21-20(25)27-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,25)(H,22,23)/t17-/m0/s1
• InChIKey: VWHKODOUMSMUAF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-5-(benzyloxy)-4-{[(benzyloxy)carbonyl]amino}-5-oxopentanoic acid
• IUPAC传统名: (4S)-5-(benzyloxy)-4-{[(benzyloxy)carbonyl]amino}-5-oxopentanoic acid
• 别名: N-[(Phenylmethoxy)carbonyl]-L-glutamic Acid 1-(Phenylmethyl)ester; N-(Benzyloxycarbonyl)-L-glutamic Acid α-Benzyl Ester; N-Benzyloxycarbonyl-L-glutamic Acid 1-Benzyl Ester; NSC 169160; α-Benzyl N-(benzyloxycarbonyl)-L-glutamate; N-Carbobenzyloxy-L-glutamic Acid O-Benzyl Ester

登记号

• CAS号: 3705-42-8
• PubChem SID: 162257784
• PubChem CID: 6994031

理论计算性质

• Acid pKa: 3.9137948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5087143
• LogD (pH = 7.4): -0.105294175
• Log P: 3.101116
• 摩尔折射率: 96.3494 cm^3
• 极化性: 37.865612 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid
• 熔点: 92-93°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - C176515

A new glutamate analogue as potential neuroprotective agent.

参考文献

• Takahashi, M., et al.: J. Exp. Biol., 200, 401 (1997)
• Michaelis, E., et al.: Prog. Neurobiol., 54, 369 (1997)
• Koch, H., et al.: Mol. Pharmacol., 55, 1044 (1997)
• O'Kane, R., et al.: J. Biol. Chem., 274, 31891 (1997)