(5-hydroxy-pent-3-enyl)-carbamic acid 1-(3,5-dimethoxy-phenyl)-1-methyl-ethyl ester | 811865-57-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (5-hydroxy-pent-3-enyl)-carbamic acid 1-(3,5-dimethoxy-phenyl)-1-methyl-ethyl ester
• CAS: 811865-57-3
• 化学式: C₁₇H₂₅NO₅
• 分子量: 323.389
• InChiKey: MKNJUVQHABRCMI-FNORWQNLSA-N

物化性质

• 沸点：
  492.3±45.0 °C(Predicted)
• 密度：
  1.114±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  23.0
• 可旋转键数：
  8.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  77.02
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  (5-hydroxy-pent-3-enyl)-carbamic acid 1-(3,5-dimethoxy-phenyl)-1-methyl-ethyl ester 、 、 Boc-D-缬氨酸 、 N-tert-butoxycarbonyl-L-norvaline 生成 (3S,6R,9R,12E)-9-[(4-hydroxyphenyl)methyl]-6-propan-2-yl-3-propyl-1,4,7,10-tetrazacyclopentadec-12-ene-2,5,8-trione
  参考文献：
  名称：

  Discovery of a New Class of Macrocyclic Antagonists to the Human Motilin Receptor

  摘要：

  A novel class of macrocyclic peptidomimetics was identified and optimized as potent antagonists to the human motilin receptor (hMOT-R). Well-defined structure-activity relationships allowed for rapid optimization of potency that eventually led to high affinity antagonists to hMOT-R. Potency and antagonist functional activity were confirmed both in functional and cell-based assays, as well as on isolated rabbit intestinal smooth muscle strips. Rapid access to this novel class of macrocyclic target structures was made possible through two efficient and complementary solid-phase parallel synthetic approaches, both of which are reported herein.

  DOI：

  10.1021/jm0606600
• 作为产物：
  描述：

  5-[1-(3,5-dimethoxy-phenyl)-1-methyl-ethoxycarbonylamino]-pent-2-enoic acid methyl ester 在 二异丁基氢化铝 作用下， 以 二氯甲烷 为溶剂， 生成 (5-hydroxy-pent-3-enyl)-carbamic acid 1-(3,5-dimethoxy-phenyl)-1-methyl-ethyl ester
  参考文献：
  名称：

  Discovery of a New Class of Macrocyclic Antagonists to the Human Motilin Receptor

  摘要：

  A novel class of macrocyclic peptidomimetics was identified and optimized as potent antagonists to the human motilin receptor (hMOT-R). Well-defined structure-activity relationships allowed for rapid optimization of potency that eventually led to high affinity antagonists to hMOT-R. Potency and antagonist functional activity were confirmed both in functional and cell-based assays, as well as on isolated rabbit intestinal smooth muscle strips. Rapid access to this novel class of macrocyclic target structures was made possible through two efficient and complementary solid-phase parallel synthetic approaches, both of which are reported herein.

  DOI：

  10.1021/jm0606600