3-[[2-(2-Oxo-7-phosphonooxychromen-4-yl)acetyl]amino]propanoic acid | 1042423-56-2

• 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: 3-[[2-(2-Oxo-7-phosphonooxychromen-4-yl)acetyl]amino]propanoic acid
• CAS: 1042423-56-2
• 化学式: C₁₄H₁₄NO₉P
• 分子量: 371.24
• InChiKey: ZKVLUJHJXSPUEE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.5
• 重原子数：
  25
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  160
• 氢给体数：
  4
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  3-[[2-(2-Oxo-7-phosphonooxychromen-4-yl)acetyl]amino]propanoic acid 在 protein tyrosine phosphatases 作用下， 生成 N-[(7-hydroxy-2-oxo-2H-chromen-4-yl)acetyl]-beta-alanine
  参考文献：
  名称：

  Designing better coumarin-based fluorogenic substrates for PTP1B

  摘要：

  As part of a program to develop better PTP1B fluorogenic substrates that more closely mimic the functionality found in the natural substrate, we have prepared and evaluated nine novel analogs of 4-methylumbelliferone phosphate (MUP) with a variety of additional groups occupying the second phosphate binding pocket. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.021
• 作为产物：
  描述：

  在 甲醇 、 碘代三甲硅烷 作用下， 以 二氯甲烷 为溶剂， 生成 3-[[2-(2-Oxo-7-phosphonooxychromen-4-yl)acetyl]amino]propanoic acid
  参考文献：
  名称：

  Designing better coumarin-based fluorogenic substrates for PTP1B

  摘要：

  As part of a program to develop better PTP1B fluorogenic substrates that more closely mimic the functionality found in the natural substrate, we have prepared and evaluated nine novel analogs of 4-methylumbelliferone phosphate (MUP) with a variety of additional groups occupying the second phosphate binding pocket. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.021