3-甲基丁酸叔丁酯 | 16792-03-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 3-甲基丁酸叔丁酯
• 英文名称: tert-butyl 3-methylbutanoate
• 英文别名: t-butyl 3-methyl butanoate；tert-butyl isovalerate；t-butyl isovalerate；isovaleric acid tert-butyl ester；Isovaleriansaeure-tert-butylester；3-methyl-butyric acid tert-butyl ester
• CAS: 16792-03-3
• 化学式: C₉H₁₈O₂
• 分子量: 158.241
• InChiKey: ZKAODOPIAGAVNQ-UHFFFAOYSA-N

物化性质

• 保留指数：
  912

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  11
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-甲基丁酸叔丁酯 在 sodium hydroxide 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 为溶剂， 反应 0.42h， 生成 2-oxo-3-(tert-butyloxycarbonyl)-4-methylpentanoic acid
  参考文献：
  名称：

  Kinetic Mechanism and Reaction Pathway of Thermus thermophilus Isopropylmalate Dehydrogenase

  摘要：

  Mechanistic studies of isopropylmalate dehydrogenase (IMDH, EC 1.1.1.85),the penultimate enzyme in leucine biosynthesis in bacteria and yeast, have been conducted. It performs two chemical operations, oxidation and decarboxylation, on isopropylmalate to produce alpha-ketoisocaproate. A recombinant enzyme encoded by the leuB gene of the thermophilic bacterium T. thermophilus was used for experiments addressing the kinetic mechanism and chemical pathway of IMDH. A new, asymmetric synthesis of the substrate, (2R,3S)-isopropylmalate, has been developed starting from (2R,3R)tartaric acid. On the basis of kinetic inhibition patterns and exchange experiments, it has been shown that the enzyme follows an ordered sequential bi-tri mechanism, with cofactor NAD binding before substrate beta-isopropylmalate. The release of products occurs in the order CO2, alpha-ketoisocaproate, and NADH. The enzyme catalyzes the exchange of solvent protons into the cu-position of the product, implying that an enol/enolate intermediate is formed. The enzyme conducts two discrete steps: dehydrogenation to isopropyloxaloacetate, which was prepared and shown to be a competent substrate, and decarboxylation to give product.

  DOI：

  10.1021/jo00088a025
• 作为产物：
  描述：

  二甲基乙烯酮 、 叔丁醇 在 三氟化硼乙醚 作用下， 以 乙醚 为溶剂， 生成 3-甲基丁酸叔丁酯
  参考文献：
  名称：

  Poon, Nai L.; Satchell, Derek P. N., Journal of the Chemical Society. Perkin transactions II, 1984, # 6, p. 1083 - 1088

  摘要：

  DOI：

文献信息

• CHEMOKINE RECEPTOR ANTAGONISTS AND METHODS OF USE THEREOF
  申请人：Millennium Pharmaceuticals, Inc.

  公开号：US20160031908A1

  公开（公告）日：2016-02-04

  Disclosed are novel compounds and a method of treating a disease associated with aberrant leukocyte recruitment and/or activation. The method comprises administering to a subject in need an effective amount of a compound represented by: or physiologically acceptable salt thereof.

  揭示了新颖的化合物以及治疗与异常白细胞召集和/或激活相关的疾病的方法。该方法包括向需要的受试者施用代表的化合物的有效量： 或其生理上可接受的盐。
• 3-(Carboxymethyl)-8-Amino-2-Oxo-1,3-Diaza-Spiro-[4.5]-Decane Derivatives
  申请人：Gruenenthal GmbH

  公开号：US20170197971A1

  公开（公告）日：2017-07-13

  The invention relates to 3-(carboxymethyl)-8-amino-2-oxo-1,3-diaza-spiro-[4.5]-decane derivatives, their preparation and their use in medicine, particularly in the treatment of pain.

  本发明涉及3-(羧甲基)-8-氨基-2-氧代-1,3-二氮杂螺[4.5]癸烷衍生物，它们的制备方法以及它们在医学中的应用，特别是在疼痛治疗中的应用。
• NON-ATP DEPENDENT INHIBITORS OF EXTRACELLULAR SIGNAL-REGULATED KINASE (ERK)
  申请人：Shapiro Paul S.

  公开号：US20140179743A1

  公开（公告）日：2014-06-26

  A compound, having the formula A-1: Wherein R 1 and R 2 are defined herein. Methods of using the compound and compositions containing the compound are provided.

  一个具有化学式A-1的化合物，其中R1和R2在此处被定义。提供了使用该化合物的方法和含有该化合物的组合物。
• PRO-SUBSTRATES FOR LIVE CELL APPLICATIONS
  申请人：PROMEGA CORPORATION

  公开号：US20150212078A1

  公开（公告）日：2015-07-30

  Provided are pro-substrates useful in assays of living cells. The pro-substrates can be used to detect the presence or absence of enzymes, such as luciferase, in living cells. The pro-substrates can be coelenterazine derivatives or analogues.

  提供了在活细胞测定中有用的前体底物。这些前体底物可用于检测活细胞中酶的存在或缺失，如荧光素酶。这些前体底物可以是海葵素衍生物或类似物。
• MAX BINDERS AS MYC MODULATORS AND USES THEREOF
  申请人：Massachusetts Institute of Technology

  公开号：US20170233405A1

  公开（公告）日：2017-08-17

  The present disclosure provides compounds of Formula (I′), Formula (I), Formula (II), Formula (II-A), Formula (III), and Formula (IV). The compounds described herein are MAX binders and/or modulators of Myc, Mad, or Mxi1 (e.g., inhibitors of Myc, Mad, or Mxi1), and may be useful in treating a subject with a disease associated with Myc, such as proliferative diseases (e.g., cancer). Also provided in the present disclosure are pharmaceutical compositions and kits including the compounds described herein, as well as methods of using and uses of the compounds, compositions, and kits.

  本公开提供了Formula (I′)、Formula (I)、Formula (II)、Formula (II-A)、Formula (III)和Formula (IV)的化合物。本文描述的化合物是MAX结合蛋白和/或Myc、Mad或Mxi1的调节剂（例如，Myc、Mad或Mxi1的抑制剂），可能在治疗与Myc相关的疾病的患者中有用，例如增殖性疾病（例如癌症）。本公开还提供了包括上述化合物的药物组合物和试剂盒，以及使用这些化合物、组合物和试剂盒的方法和用途。