benzyl N-[(1S)-1-{[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate

• ChemBase编号: 106468
• 分子式: C27H27ClN2O4
• 平均质量: 478.96728
• 单一同位素质量: 478.16593503
• SMILES: ClCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• Canonical SMILES: ClCC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H27ClN2O4/c28-18-25(31)23(16-20-10-4-1-5-11-20)29-26(32)24(17-21-12-6-2-7-13-21)30-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2,(H,29,32)(H,30,33)/t23-,24-/m0/s1
• InChIKey: GORZMXHABYFLGA-ZEQRLZLVSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-1-{[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-1-{[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate
• 别名: Z-Phe-Phe-CMK; Z-FF-CMK; Z-Phe-Phe-Chloromethylketone

登记号

• PubChem SID: 162105471
• PubChem CID: 25108652

理论计算性质

• Acid pKa: 12.142173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.2270026
• LogD (pH = 7.4): 5.2269955
• Log P: 5.2270026
• 摩尔折射率: 131.017 cm^3
• 极化性: 51.08911 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false