(S)-4-((3,3-dimethylbutan-2-yl)carbamoyl)-2,3-dimethoxybenzoic acid | 1510609-67-2

• 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: (S)-4-((3,3-dimethylbutan-2-yl)carbamoyl)-2,3-dimethoxybenzoic acid
• CAS: 1510609-67-2
• 化学式: C₁₆H₂₃NO₅
• 分子量: 309.362
• InChiKey: OMQYIKWHAMAQNI-VIFPVBQESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.57
• 重原子数：
  22.0
• 可旋转键数：
  5.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  84.86
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (S)-4-((3,3-dimethylbutan-2-yl)carbamoyl)-2,3-dimethoxybenzoic acid 、 1,5-萘二胺 在 三乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 四氢呋喃 为溶剂， 反应 15.0h， 生成 4-N-[(2S)-3,3-dimethylbutan-2-yl]-1-N-[5-[[[4-[N-[(2S)-3,3-dimethylbutan-2-yl]-C-hydroxycarbonimidoyl]-2,3-dimethoxyphenyl]-hydroxymethylidene]amino]naphthalen-1-yl]-2,3-dimethoxybenzene-1,4-dicarboximidic acid
  参考文献：
  名称：

  Chiral Amide Directed Assembly of a Diastereo- and Enantiopure Supramolecular Host and its Application to Enantioselective Catalysis of Neutral Substrates

  摘要：

  The synthesis of a novel supramolecular tetrahedral assembly of K12Ga4L6 stoichiometry is reported. The newly designed chiral ligand exhibits high diastereoselective control during cluster formation, leading exclusively to a single diastereomer of the desired host. This new assembly also exhibits high stability toward oxidation or a low pH environment and is a more robust and efficient catalyst for asymmetric organic transformations of neutral substrates.

  DOI：

  10.1021/ja411631v
• 作为产物：
  描述：

  2,3-Dimethoxy-4-(methoxycarbonyl)benzoylchlorid 在 三乙胺 、 potassium hydroxide 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 5.0h， 生成 (S)-4-((3,3-dimethylbutan-2-yl)carbamoyl)-2,3-dimethoxybenzoic acid
  参考文献：
  名称：

  Chiral Amide Directed Assembly of a Diastereo- and Enantiopure Supramolecular Host and its Application to Enantioselective Catalysis of Neutral Substrates

  摘要：

  The synthesis of a novel supramolecular tetrahedral assembly of K12Ga4L6 stoichiometry is reported. The newly designed chiral ligand exhibits high diastereoselective control during cluster formation, leading exclusively to a single diastereomer of the desired host. This new assembly also exhibits high stability toward oxidation or a low pH environment and is a more robust and efficient catalyst for asymmetric organic transformations of neutral substrates.

  DOI：

  10.1021/ja411631v