(S)-2-(3,3-dimethylbutanamido)-3,3-dimethylbutanoic acid | 453509-70-1

• 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
• 英文名称: (S)-2-(3,3-dimethylbutanamido)-3,3-dimethylbutanoic acid
• 英文别名: (S)-2-(3,3-Dimethyl-butyrylamino)-3,3-dimethyl-butyric acid；(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoic acid
• CAS: 453509-70-1
• 化学式: C₁₂H₂₃NO₃
• 分子量: 229.32
• InChiKey: AKEZNTWUCQMWLX-SECBINFHSA-N

物化性质

• 沸点：
  392.4±25.0 °C(Predicted)
• 密度：
  1.007±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  66.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (S)-2-(3,3-dimethylbutanamido)-3,3-dimethylbutanoic acid 在 2,4,6-三甲基吡啶 、 2,2,6,6-tetramethyl-piperidine-N-oxyl 、 sodium hypochlorite 、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 potassium bromide 作用下， 以 二氯甲烷 为溶剂， 生成 (S)-N¹-((S)-2-Benzylcarbamoyl-1-methyl-2-oxo-ethyl)-2-[(S)-2-(3,3-dimethyl-butyrylamino)-3,3-dimethyl-butyrylamino]-N⁴,N⁴-dimethyl-succinamide
  参考文献：
  名称：

  Short synthesis of protease inhibitors via modified Passerini condensation of N-Boc-α-aminoaldehydes

  摘要：

  Extension of the previously reported modification of Passerini multicomponent reaction (involving condensation with N-Boc-alpha-aminoaldehydes followed by a deprotection-transacylation step) to alpha-aminoacid derived carboxylic or isocyanide components, allowed the highly convergent and short synthesis of complex peptidomimetic structures, including known potent inhibitors of serine proteases. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)00728-1
• 作为产物：
  描述：

  3,3-二甲基-1-丁酸 在 palladium on activated charcoal N-甲基吗啉 、 氢气 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 、 异丙醇 为溶剂， 生成 (S)-2-(3,3-dimethylbutanamido)-3,3-dimethylbutanoic acid
  参考文献：
  名称：

  Short synthesis of protease inhibitors via modified Passerini condensation of N-Boc-α-aminoaldehydes

  摘要：

  Extension of the previously reported modification of Passerini multicomponent reaction (involving condensation with N-Boc-alpha-aminoaldehydes followed by a deprotection-transacylation step) to alpha-aminoacid derived carboxylic or isocyanide components, allowed the highly convergent and short synthesis of complex peptidomimetic structures, including known potent inhibitors of serine proteases. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)00728-1

文献信息

• [EN] IAP INHIBITORS<br/>[FR] INHIBITEURS D'IAP
  申请人：TETRALOGIC PHARMACEUTICALS COR

  公开号：WO2010033531A1

  公开（公告）日：2010-03-25

  The present invention describes compounds, processes for their preparation, pharmaceutical compositions containing them, and their use in therapy.

  本发明描述了化合物、其制备方法、含有它们的药物组合物，以及它们在治疗中的应用。
• A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals
  作者：Yugendar R. Alugubelli、Zhi Zachary Geng、Kai S. Yang、Namir Shaabani、Kaustav Khatua、Xinyu R. Ma、Erol C. Vatansever、Chia-Chuan Cho、Yuying Ma、Jing Xiao、Lauren R. Blankenship、Ge Yu、Banumathi Sankaran、Pingwei Li、Robert Allen、Henry Ji、Shiqing Xu、Wenshe Ray Liu

  DOI：10.1016/j.ejmech.2022.114596

  日期：2022.10
• Short synthesis of protease inhibitors via modified Passerini condensation of N-Boc-α-aminoaldehydes
  作者：Luca Banfi、Giuseppe Guanti、Renata Riva、Andrea Basso、Emiliano Calcagno

  DOI：10.1016/s0040-4039(02)00728-1

  日期：2002.5

  Extension of the previously reported modification of Passerini multicomponent reaction (involving condensation with N-Boc-alpha-aminoaldehydes followed by a deprotection-transacylation step) to alpha-aminoacid derived carboxylic or isocyanide components, allowed the highly convergent and short synthesis of complex peptidomimetic structures, including known potent inhibitors of serine proteases. (C) 2002 Elsevier Science Ltd. All rights reserved.