methanesulfonothioic acid S-[4-[(S)-2,3-bis[di(tert-butoxycarbonylmethyl)amino]propanylamino]phenyl] ester | 885328-58-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: methanesulfonothioic acid S-[4-[(S)-2,3-bis[di(tert-butoxycarbonylmethyl)amino]propanylamino]phenyl] ester
• CAS: 885328-58-5
• 化学式: C₃₄H₅₅N₃O₁₁S₂
• 分子量: 745.956
• InChiKey: RWVAMMRTCBNYEM-VWLOTQADSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.02
• 重原子数：
  50.0
• 可旋转键数：
  15.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  174.92
• 氢给体数：
  1.0
• 氢受体数：
  14.0

反应信息

• 作为反应物：
  描述：

  methanesulfonothioic acid S-[4-[(S)-2,3-bis[di(tert-butoxycarbonylmethyl)amino]propanylamino]phenyl] ester 在 甲酸 作用下， 反应 48.0h， 以106 mg的产率得到{[(S)-2-(Bis-carboxymethyl-amino)-1-(4-methanesulfonylsulfanyl-phenylcarbamoyl)-ethyl]-carboxymethyl-amino}-acetic acid
  参考文献：
  名称：

  Two New Chiral EDTA-Based Metal Chelates for Weak Alignment of Proteins in Solution

  摘要：

  A short synthesis of EDTA-based metal chelates that can be attached to the cysteine residue of a protein via a disuffide bond is described. The complexes were used after coordination of lanthanides to align trigger factor and apo-calmodulin in solution to yield residual dipolar couplings and pseudocontact shifts. Alignment tensors for the new tags are linearly independent compared to those of previously published tags.

  DOI：

  10.1021/ol053049o
• 作为产物：
  描述：

  (S)-2,3-bis[di(tert-butoxycarbonylmethyl)amino]propionic acid 在 碘 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 二氯甲烷 、 二甲基亚砜 为溶剂， 生成 methanesulfonothioic acid S-[4-[(S)-2,3-bis[di(tert-butoxycarbonylmethyl)amino]propanylamino]phenyl] ester
  参考文献：
  名称：

  Two New Chiral EDTA-Based Metal Chelates for Weak Alignment of Proteins in Solution

  摘要：

  A short synthesis of EDTA-based metal chelates that can be attached to the cysteine residue of a protein via a disuffide bond is described. The complexes were used after coordination of lanthanides to align trigger factor and apo-calmodulin in solution to yield residual dipolar couplings and pseudocontact shifts. Alignment tensors for the new tags are linearly independent compared to those of previously published tags.

  DOI：

  10.1021/ol053049o