tert-butyl N-({[2-(phenyldisulfanyl)ethyl]carbamoyl}methoxy)carbamate

• ChemBase编号: 177208
• 分子式: C15H22N2O4S2
• 平均质量: 358.47618
• 单一同位素质量: 358.10209919
• SMILES: c1ccc(cc1)SSCCNC(=O)CONC(=O)OC(C)(C)C
• Canonical SMILES: O=C(CONC(=O)OC(C)(C)C)NCCSSc1ccccc1
• InChI: InChI=1S/C15H22N2O4S2/c1-15(2,3)21-14(19)17-20-11-13(18)16-9-10-22-23-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,16,18)(H,17,19)
• InChIKey: RIDSVLSVPSGPPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-({[2-(phenyldisulfanyl)ethyl]carbamoyl}methoxy)carbamate
• IUPAC传统名: tert-butyl N-({[2-(phenyldisulfanyl)ethyl]carbamoyl}methoxy)carbamate
• 别名: Boc-Aoa-NH-(CH2)2-S-S-Pyr; N-[S-(2-Pyridylthioethyl)-t-Boc-aminooxyacetamide

登记号

• CAS号: 887407-46-7
• PubChem SID: 164233118
• PubChem CID: 4641378

理论计算性质

• Acid pKa: 9.481174
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4483676
• LogD (pH = 7.4): 2.4452307
• Log P: 2.448408
• 摩尔折射率: 91.8628 cm^3
• 极化性: 36.878063 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil

详细说明

Toronto Research Chemicals - P996425

A useful disulfide cleavable linking reagent.

参考文献

• Guillaumie, F., et al.: J. Carbohydrate Research, 338, 1951 (2003)