Acetic acid (2R,3S,4R,5R,6S)-3-acetoxy-2-acetoxymethyl-5-acetylamino-6-[4-(6-tert-butoxycarbonylamino-hexanoylamino)-2-difluoromethyl-phenoxy]-tetrahydro-pyran-4-yl ester | 361385-17-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Acetic acid (2R,3S,4R,5R,6S)-3-acetoxy-2-acetoxymethyl-5-acetylamino-6-[4-(6-tert-butoxycarbonylamino-hexanoylamino)-2-difluoromethyl-phenoxy]-tetrahydro-pyran-4-yl ester
• CAS: 361385-17-3
• 化学式: C₃₂H₄₅F₂N₃O₁₂
• 分子量: 701.719
• InChiKey: ALVPOXUHOPQUSE-QFLFCSHESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.68
• 重原子数：
  49.0
• 可旋转键数：
  15.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  193.89
• 氢给体数：
  3.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  Acetic acid (2R,3S,4R,5R,6S)-3-acetoxy-2-acetoxymethyl-5-acetylamino-6-[4-(6-tert-butoxycarbonylamino-hexanoylamino)-2-difluoromethyl-phenoxy]-tetrahydro-pyran-4-yl ester 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 Acetic acid (2R,3S,4R,5R,6S)-3-acetoxy-2-acetoxymethyl-5-acetylamino-6-[4-(6-amino-hexanoylamino)-2-difluoromethyl-phenoxy]-tetrahydro-pyran-4-yl ester
  参考文献：
  名称：

  A mechanism-based affinity-labeling agent for possible use in isolating N-acetylglucosaminidase

  摘要：

  We have prepared several mechanism-based affinity-labeling agents for possible use in isolating N-acetylglucosaminidase, in which an N-acetylglucosamine is linked to an o-monofluoro- or difluoro-methyl phenoxy glycoside with or without a cleavable disulfide group in the tether to biotin. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00300-6
• 作为产物：
  描述：

  5-硝基水杨醛 在 palladium on activated charcoal sodium hydroxide 、 四丁基溴化铵 、 氢气 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 4,4'-二氨基二苯乙烯-2,2'-二磺酸 作用下， 以 四氢呋喃 、 二氯甲烷 、 乙酸乙酯 为溶剂， 生成 Acetic acid (2R,3S,4R,5R,6S)-3-acetoxy-2-acetoxymethyl-5-acetylamino-6-[4-(6-tert-butoxycarbonylamino-hexanoylamino)-2-difluoromethyl-phenoxy]-tetrahydro-pyran-4-yl ester
  参考文献：
  名称：

  A mechanism-based affinity-labeling agent for possible use in isolating N-acetylglucosaminidase

  摘要：

  We have prepared several mechanism-based affinity-labeling agents for possible use in isolating N-acetylglucosaminidase, in which an N-acetylglucosamine is linked to an o-monofluoro- or difluoro-methyl phenoxy glycoside with or without a cleavable disulfide group in the tether to biotin. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00300-6