tert-butyl (S)-(1-azido-15-(3,5-bis((bis(pyridin-2-ylmethyl)amino)methyl)-4-hydroxyphenyl)-13-oxo-3,6,9-trioxa-12-azapentadecan-14-yl)carbamate | 1004751-64-7

• 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: tert-butyl (S)-(1-azido-15-(3,5-bis((bis(pyridin-2-ylmethyl)amino)methyl)-4-hydroxyphenyl)-13-oxo-3,6,9-trioxa-12-azapentadecan-14-yl)carbamate
• CAS: 1004751-64-7
• 化学式: C₄₈H₆₁N₁₁O₇
• 分子量: 904.082
• InChiKey: SBNGEOYJDMQSMO-SJARJILFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.29
• 重原子数：
  66.0
• 可旋转键数：
  28.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  222.15
• 氢给体数：
  3.0
• 氢受体数：
  14.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (S)-(1-azido-15-(3,5-bis((bis(pyridin-2-ylmethyl)amino)methyl)-4-hydroxyphenyl)-13-oxo-3,6,9-trioxa-12-azapentadecan-14-yl)carbamate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 (S)-2-amino-N-(2-(2-(2-(2-azidoethoxy)ethoxy)ethoxy)ethyl)-3-(3,5-bis((bis(pyridin-2-ylmethyl)amino)methyl)-4-hydroxyphenyl)propanamide
  参考文献：
  名称：

  Non-enzymatic Covalent Protein Labeling Using a Reactive Tag

  摘要：

  We describe herein a new method for covalent labeling of proteins using a complementary recognition pair of peptide tag and synthetic molecular probe. The rapid and specific covalent labeling of a tag-fused protein was achieved by the reaction on the tag site with the probe through their selective molecular recognition. The advantages of this method involve the facile functional modification and the high labeling specificity of the tag-fused protein, which are demonstrated in the labeling experiments in various conditions even inside cells.

  DOI：

  10.1021/ja074176d
• 作为产物：
  描述：

  3-{3,5-bis[(bis-pyridin-2-ylmethyl-amino)methyl]-4-hydroxyphenyl}-2-(tert-butoxycarbonylamino)propionic acid 、 1-氨基-11-叠氮-3,6,9-三氧杂十一烷 在 1-羟基苯并三唑 、 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 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 5.0h， 以87%的产率得到tert-butyl (S)-(1-azido-15-(3,5-bis((bis(pyridin-2-ylmethyl)amino)methyl)-4-hydroxyphenyl)-13-oxo-3,6,9-trioxa-12-azapentadecan-14-yl)carbamate
  参考文献：
  名称：

  Non-enzymatic Covalent Protein Labeling Using a Reactive Tag

  摘要：

  We describe herein a new method for covalent labeling of proteins using a complementary recognition pair of peptide tag and synthetic molecular probe. The rapid and specific covalent labeling of a tag-fused protein was achieved by the reaction on the tag site with the probe through their selective molecular recognition. The advantages of this method involve the facile functional modification and the high labeling specificity of the tag-fused protein, which are demonstrated in the labeling experiments in various conditions even inside cells.

  DOI：

  10.1021/ja074176d