2-(4-methoxyphenyl)-5,5-dimethyl[1,3]dioxane-4-carboxylic acid (2-{6-[2-(7-dimethylamino-2-oxo-2H-chromen-4-yl)acetylamino]hexylcarbamoyl}ethyl)amide | 864239-48-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 2-(4-methoxyphenyl)-5,5-dimethyl[1,3]dioxane-4-carboxylic acid (2-{6-[2-(7-dimethylamino-2-oxo-2H-chromen-4-yl)acetylamino]hexylcarbamoyl}ethyl)amide
• CAS: 864239-48-5
• 化学式: C₃₆H₄₈N₄O₈
• 分子量: 664.799
• InChiKey: CEVCWKXEBCSXCW-ITLBEBSESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.85
• 重原子数：
  48.0
• 可旋转键数：
  16.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  148.44
• 氢给体数：
  3.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  2-(4-methoxyphenyl)-5,5-dimethyl[1,3]dioxane-4-carboxylic acid (2-{6-[2-(7-dimethylamino-2-oxo-2H-chromen-4-yl)acetylamino]hexylcarbamoyl}ethyl)amide 在 盐酸 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以95%的产率得到N-(2-{6-[2-(7-dimethylamino-2-oxo-2H-chromen-4-yl)acetylamino]hexylcarbamoyl}ethyl)-2,4-dihydroxy-3,3-dimethylbutyramide
  参考文献：
  名称：

  In Vivo Reporter Labeling of Proteins via Metabolic Delivery of Coenzyme A Analogues

  摘要：

  We demonstrate site-specific reporter labeling of proteins within live cells. By accessing the coenzyme A (CoA) metabolic pathway with a cell-permeable pantetheine analogue, we deliver CoA-bound reporter molecules for post-translational protein modification in vivo. These methods may be applied to natural product pathway manipulation as well as applications in conventional molecular and cellular biology.

  DOI：

  10.1021/ja052911k
• 作为产物：
  描述：

  D-泛酸 在 D(+)-10-樟脑磺酸 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.17h， 生成 2-(4-methoxyphenyl)-5,5-dimethyl[1,3]dioxane-4-carboxylic acid (2-{6-[2-(7-dimethylamino-2-oxo-2H-chromen-4-yl)acetylamino]hexylcarbamoyl}ethyl)amide
  参考文献：
  名称：

  In Vivo Reporter Labeling of Proteins via Metabolic Delivery of Coenzyme A Analogues

  摘要：

  We demonstrate site-specific reporter labeling of proteins within live cells. By accessing the coenzyme A (CoA) metabolic pathway with a cell-permeable pantetheine analogue, we deliver CoA-bound reporter molecules for post-translational protein modification in vivo. These methods may be applied to natural product pathway manipulation as well as applications in conventional molecular and cellular biology.

  DOI：

  10.1021/ja052911k