| 901127-06-8

• 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
• CAS: 901127-06-8
• 化学式: C₆₇H₉₃N₁₁O₁₅S₄
• 分子量: 1421.79
• InChiKey: QHRWUQIMHLJRJG-XPBDQEHISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.25
• 重原子数：
  97.0
• 可旋转键数：
  30.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  380.66
• 氢给体数：
  11.0
• 氢受体数：
  19.0

反应信息

• 作为反应物：
  描述：

  在 2-[[三(羟甲基)甲基]氨基]乙磺酸 、 三氟乙酸 作用下， 以 水 、 苯酚 为溶剂， 反应 2.0h， 以82%的产率得到(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[2-[[(2S)-1-[2-(ethyldisulfanyl)phenoxy]-1-oxo-3-phenyl(113C)propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
  参考文献：
  名称：

  Studies Related to the Relative Thermodynamic Stability of C-Terminal Peptidyl Esters of O-Hydroxy Thiophenol:  Emergence of a Doable Strategy for Non-Cysteine Ligation Applicable to the Chemical Synthesis of Glycopeptides

  摘要：

  A pathway has been devised, wherein a phenolic ester of a C-terminal peptide is ligated with an N-terminal peptide through two consecutive acyl migrations. In the first transacylation, the C-terminus is transferred from a phenol to a newly liberated ortho-thiol function. Subsequently, the acyl group is transported to a proximal benzylamine through a six-membered transition state.

  DOI：

  10.1021/ja061588y
• 作为产物：
  描述：

  o-SSEt-phenol 在 4-二甲氨基吡啶 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 、 三氟乙酸 、 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 、 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 生成
  参考文献：
  名称：

  Studies Related to the Relative Thermodynamic Stability of C-Terminal Peptidyl Esters of O-Hydroxy Thiophenol:  Emergence of a Doable Strategy for Non-Cysteine Ligation Applicable to the Chemical Synthesis of Glycopeptides

  摘要：

  A pathway has been devised, wherein a phenolic ester of a C-terminal peptide is ligated with an N-terminal peptide through two consecutive acyl migrations. In the first transacylation, the C-terminus is transferred from a phenol to a newly liberated ortho-thiol function. Subsequently, the acyl group is transported to a proximal benzylamine through a six-membered transition state.

  DOI：

  10.1021/ja061588y