N,N'-dithiodi(4,1-phenylene)bis-(R)-2,3-bis[di(tert-butoxycarbonylmethyl)amino]propanamide | 885328-55-2

• 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: N,N'-dithiodi(4,1-phenylene)bis-(R)-2,3-bis[di(tert-butoxycarbonylmethyl)amino]propanamide
• 英文别名: tert-butyl 2-[[(2R)-3-[4-[[4-[[(2R)-2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]phenyl]disulfanyl]anilino]-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
• CAS: 885328-55-2
• 化学式: C₆₆H₁₀₄N₆O₁₈S₂
• 分子量: 1333.71
• InChiKey: FLHXEXQBTQZXGG-URZIEALYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.9
• 重原子数：
  92
• 可旋转键数：
  45
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  332
• 氢给体数：
  2
• 氢受体数：
  24

反应信息

• 作为反应物：
  描述：

  N,N'-dithiodi(4,1-phenylene)bis-(R)-2,3-bis[di(tert-butoxycarbonylmethyl)amino]propanamide 在 甲酸 、 碘 作用下， 以 二氯甲烷 为溶剂， 反应 50.0h， 生成 {[(R)-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：

  (R)-2,3-bis[di(tert-butoxycarbonylmethyl)amino] propionic acid 、 4,4'-二氨基二苯二硫醚 在 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， 反应 15.5h， 以66%的产率得到N,N'-dithiodi(4,1-phenylene)bis-(R)-2,3-bis[di(tert-butoxycarbonylmethyl)amino]propanamide
  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