4-{2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}phenyl 6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanoate

• ChemBase编号: 162072
• 分子式: C28H36N4O8S
• 平均质量: 588.67244
• 单一同位素质量: 588.22538513
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCC(=O)Oc1ccc(cc1)CC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCCCC(=O)Oc1ccc(cc1)CC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C28H36N4O8S/c33-22(7-4-3-6-21-27-20(17-41-21)30-28(38)31-27)29-15-5-1-2-8-25(36)39-19-11-9-18(10-12-19)16-26(37)40-32-23(34)13-14-24(32)35/h9-12,20-21,27H,1-8,13-17H2,(H,29,33)(H2,30,31,38)/t20-,21-,27-/m0/s1
• InChIKey: XOQZGRUKPCANAL-IZVMNLJQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}phenyl 6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanoate
• IUPAC传统名: 4-{2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}phenyl 6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanoate
• 别名: BPE; 3-(4-(N-Biotinoyl-6-aminocaproyloxy)phenyl)propionic Acid, N-Hydroxysuccinimide Ester

登记号

• PubChem SID: 162256207
• PubChem CID: 71313977

理论计算性质

• Acid pKa: 13.490655
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.4401362
• LogD (pH = 7.4): 1.4401375
• Log P: 1.4401379
• 摩尔折射率: 147.9189 cm^3
• 极化性: 58.22019 Å^3
• 极化表面积: 160.21 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid
• 熔点: 177-179°C

安全信息

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

详细说明

Toronto Research Chemicals - B391025

A reagent for covalently attaching Biotin to proteins via a cleavable connector arm.

参考文献

• Mouton, C.A., et al.: Archives of Biochemistry and Biophysics, 218, 1, 101 (1982)