tert-butyl 2-methyl-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S)-2-oxoazetidin-3-yl]amino]ethylidene]amino]oxypropanoate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 内酰胺类
• 英文名称: tert-butyl 2-methyl-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S)-2-oxoazetidin-3-yl]amino]ethylidene]amino]oxypropanoate
• 化学式: C₂₁H₃₁N₅O₇S
• 分子量: 497.572
• InChiKey: CJTBAKQULGKATL-NSHDSACASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  34
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  186
• 氢给体数：
  3
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  tert-butyl 2-methyl-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S)-2-oxoazetidin-3-yl]amino]ethylidene]amino]oxypropanoate 在 N-甲基-N-(三甲基硅烷基)三氟乙酰胺 、 氢气 、 钯 、 溶剂黄146 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Preparation, Gram-Negative Antibacterial Activity, and Hydrolytic Stability of Novel Siderophore-Conjugated Monocarbam Diols

  摘要：

  A novel series of monocarbam compounds exhibiting promising antibacterial activity against multidrug resistant Gram-negative microorganisms is reported, along with the synthesis of one such molecule MC-1 (1). Also reported are structure-activity relationships associated with the in vitro and in vivo efficacy of 1 and related analogues in addition to the hydrolytic stability of such compounds and possible implications thereof.

  DOI：

  10.1021/ml200012f
• 作为产物：
  描述：

  tert-butyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate 、 (S)-3-氨基-2-氮杂环丁酮 以 乙醇 、 甲苯 为溶剂， 反应 5.0h， 生成 tert-butyl 2-methyl-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S)-2-oxoazetidin-3-yl]amino]ethylidene]amino]oxypropanoate
  参考文献：
  名称：

  Preparation, Gram-Negative Antibacterial Activity, and Hydrolytic Stability of Novel Siderophore-Conjugated Monocarbam Diols

  摘要：

  A novel series of monocarbam compounds exhibiting promising antibacterial activity against multidrug resistant Gram-negative microorganisms is reported, along with the synthesis of one such molecule MC-1 (1). Also reported are structure-activity relationships associated with the in vitro and in vivo efficacy of 1 and related analogues in addition to the hydrolytic stability of such compounds and possible implications thereof.

  DOI：

  10.1021/ml200012f