4-(benzylsulfanyl)-3-[2-(2-{[(tert-butoxy)carbonyl]amino}propanamido)propanamido]-4-oxobutanoic acid

• ChemBase编号: 105634
• 分子式: C22H31N3O7S
• 平均质量: 481.56244
• 单一同位素质量: 481.18827135
• SMILES: CC(NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)SCc1ccccc1
• Canonical SMILES: OC(=O)CC(C(=O)SCc1ccccc1)NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C)C
• InChI: InChI=1S/C22H31N3O7S/c1-13(23-18(28)14(2)24-21(31)32-22(3,4)5)19(29)25-16(11-17(26)27)20(30)33-12-15-9-7-6-8-10-15/h6-10,13-14,16H,11-12H2,1-5H3,(H,23,28)(H,24,31)(H,25,29)(H,26,27)
• InChIKey: FASYOWNBLQCNGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzylsulfanyl)-3-[2-(2-{[(tert-butoxy)carbonyl]amino}propanamido)propanamido]-4-oxobutanoic acid
• IUPAC传统名: 4-(benzylsulfanyl)-3-(2-{2-[(tert-butoxycarbonyl)amino]propanamido}propanamido)-4-oxobutanoic acid
• 别名: GRANZYME B SUBSTRATE

登记号

• PubChem SID: 162105905
• PubChem CID: 44134749

理论计算性质

• Acid pKa: 3.9972324
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.20761576
• LogD (pH = 7.4): -1.4409124
• Log P: 1.7197549
• 摩尔折射率: 121.7271 cm^3
• 极化性: 47.921444 Å^3
• 极化表面积: 150.9 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 2-8°C, Desiccate

详细说明

MP Biomedicals - 02193608

Boc-Ala-Ala-Asp-S-BZL
For use in apoptosis research.