| 1511857-51-4

• 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: 1511857-51-4
• 化学式: C₂₆H₃₁BrN₂O₉
• 分子量: 595.444
• InChiKey: IGTYYJYRNOLFMA-SFTDATJTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.25
• 重原子数：
  38.0
• 可旋转键数：
  10.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  149.49
• 氢给体数：
  3.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  在 三氯溴甲烷 、 二乙胺基三氟化硫 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 sodium hydroxide 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 水 为溶剂， 生成 (S)-2-(1-(tert-butoxycarbonylamino)-2-(4-hydroxyphenyl)ethyl)oxazole-4-carboxylic acid
  参考文献：
  名称：

  Combinatorial Synthesis of Oxazol-Thiazole Bis-Heterocyclic Compounds

  摘要：

  A combinatorial library of novel oxazol-thiazole bis-heterocycles was synthesized in good to excellent overall yields with high purity using a solution and solid-phase parallel synthesis approach. Oxazole amino acids, prepared from serine methyl ester and amino acids via coupling and cyclodehydration, were treated with Fmoc-NCS and alpha-haloketones for the parallel synthesis of diverse bis-heterocycles. Fmoc-isothiocyanate is used as a traceless reagent for thiazole formation. Oxazole diversity can be achieved by using variety of amino acids, whereas thiazole diversity is produced with various haloketones.

  DOI：

  10.1021/co400133a
• 作为产物：
  描述：

  L-丝氨酸甲酯盐酸盐 、 N-叔丁氧羰基-O-(2-溴苄氧羰基)-L-酪氨酸 在 1-羟基苯并三唑 、 N,N-二异丙基乙胺 、 N,N'-二异丙基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 9.0h， 生成
  参考文献：
  名称：

  Combinatorial Synthesis of Oxazol-Thiazole Bis-Heterocyclic Compounds

  摘要：

  A combinatorial library of novel oxazol-thiazole bis-heterocycles was synthesized in good to excellent overall yields with high purity using a solution and solid-phase parallel synthesis approach. Oxazole amino acids, prepared from serine methyl ester and amino acids via coupling and cyclodehydration, were treated with Fmoc-NCS and alpha-haloketones for the parallel synthesis of diverse bis-heterocycles. Fmoc-isothiocyanate is used as a traceless reagent for thiazole formation. Oxazole diversity can be achieved by using variety of amino acids, whereas thiazole diversity is produced with various haloketones.

  DOI：

  10.1021/co400133a