benzyl N-{1-[(4-fluoro-3-oxobutan-2-yl)carbamoyl]-2-phenylethyl}carbamate

• ChemBase编号: 105633
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: CC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF
• Canonical SMILES: FCC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C21H23FN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)
• InChIKey: ASXVEBPEZMSPHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-{1-[(4-fluoro-3-oxobutan-2-yl)carbamoyl]-2-phenylethyl}carbamate
• IUPAC传统名: benzyl N-{1-[(4-fluoro-3-oxobutan-2-yl)carbamoyl]-2-phenylethyl}carbamate
• 别名: ICE-LIKE INHIBITOR; CATHEPSIN B INHIBITOR

登记号

• CAS号: 105637-38-5
• PubChem SID: 162093846
• PubChem CID: 122019

理论计算性质

• Acid pKa: 12.239405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.107176
• LogD (pH = 7.4): 3.1071706
• Log P: 3.107176
• 摩尔折射率: 101.6549 cm^3
• 极化性: 39.398052 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: Room Temperature (15-30°C)

产品相关信息

• 纯度: >90%

详细说明

MP Biomedicals - 02193607

Z-Phe-Ala-CH₂ F
Inhibitor of Interleukin 1 β Converting Enzyme (ICE) for use in apoptosis research.

MP Biomedicals - 02199392

Z-Phe-Ala-CH2F; Z-FA-FMK. White to off-white powder.
Purity: >90% by TLC using EtOAc: Hexane (4:6), Rf=0.4.
Soluble in DMSO. Store desiccated at room temperature.

参考文献

• 1. Van Noorden, J.F., et.al., (1988)J.Theumatol, 15 :1525-1535.
• Harth, G., et.al.,(1993)Mol and Biochem Parasitol 58 17-24.