N-[(2-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}ethoxy)methyl]-5-[(4S)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamide

• ChemBase编号: 162123
• 分子式: C17H30N4O6S3
• 平均质量: 482.6383
• 单一同位素质量: 482.1327477
• SMILES: C12C(CS[C@H]1CCCCC(=O)NCOCCC(=O)NCCSS(=O)(=O)C)NC(=O)N2
• Canonical SMILES: O=C(NCOCCC(=O)NCCSS(=O)(=O)C)CCCC[C@@H]1SCC2C1NC(=O)N2
• InChI: InChI=1S/C17H30N4O6S3/c1-30(25,26)29-9-7-18-15(23)6-8-27-11-19-14(22)5-3-2-4-13-16-12(10-28-13)20-17(24)21-16/h12-13,16H,2-11H2,1H3,(H,18,23)(H,19,22)(H2,20,21,24)/t12?,13-,16?/m0/s1
• InChIKey: IRLKHRGMQWVAGB-UYJPIKCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}ethoxy)methyl]-5-[(4S)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamide
• IUPAC传统名: N-[(2-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}ethoxy)methyl]-5-[(4S)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamide
• 别名: Biotin-PEG3400-MTS-CAE; Biotinyl Poly(ethylene glycol)-3400-carboxyaminoethyl Methanethiosulfonate

登记号

• PubChem SID: 162256258
• PubChem CID: 71314010

理论计算性质

• Acid pKa: 11.96649
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.5566834
• LogD (pH = 7.4): -1.5566936
• Log P: -1.5566832
• 摩尔折射率: 115.7798 cm^3
• 极化性: 46.604767 Å^3
• 极化表面积: 142.7 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichlormethane; DMSO; Methanol; Water
• 外观: White Solid
• 熔点: 40-42°C

详细说明

Toronto Research Chemicals - B396950

A thiol reactive polymer that may be used for solubilization of proteins in aqueous solution.