(2S)-3,3-二甲基-2-{2-[(2-甲基-2-丙基)氧基]-2-氧代乙基}丁酸 | 210048-06-9

• 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: (2S)-3,3-二甲基-2-{2-[(2-甲基-2-丙基)氧基]-2-氧代乙基}丁酸
• 英文名称: (S)-4-(tert-butoxy)-2-(1,1-dimethylethyl)-4-oxobutanoic acid
• 英文别名: (S)-4-(tert-butoxy)-2-(tert-butyl)-4-oxobutanoic acid；(S)-2-(2-tert-butoxy-2-oxoethyl)-3,3-dimethylbutanoic acid；(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid
• CAS: 210048-06-9
• 化学式: C₁₂H₂₂O₄
• 分子量: 230.304
• InChiKey: XWXLVWPFXFNKHJ-MRVPVSSYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  16
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (2S)-3,3-二甲基-2-{2-[(2-甲基-2-丙基)氧基]-2-氧代乙基}丁酸 在 potassium tert-butylate 、 水 、 1-羟基苯并三唑 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 、 三氟乙酸 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 反应 54.0h， 生成 (2S,4R)-1-((S)-2-tert-butyl-4-oxo-4-(piperidin-1-yl)butanoyl)-N-((1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinylcyclopropyl)-4-(6-methoxy-3-phenylisoquinolin-1-yloxy)pyrrolidine-2-carboxamide
  参考文献：
  名称：

  [EN] PROCESSES FOR PRODUCING SOVAPREVIR
  [FR] PROCESSUS INNOVANTS DE PRODUCTION DE SOVAPREVIR

  摘要：

  公开号：

  WO2014152928A3
• 作为产物：
  描述：

  S-ethyl (S)-4-(tert-butoxy)-2-(1,1-dimethylethyl)-4-oxobutanthioate 在 lithium hydroxide 、 双氧水 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 72.0h， 以100%的产率得到(2S)-3,3-二甲基-2-{2-[(2-甲基-2-丙基)氧基]-2-氧代乙基}丁酸
  参考文献：
  名称：

  A General Method for the Synthesis of Enantiomerically Pure β-Substituted, β-Amino Acids through α-Substituted Succinic Acid Derivatives

  摘要：

  A general procedure for the synthesis of enantiopure beta-substituted, beta-amino acids is presented. Alkylation of the sodium enolates derived from chiral N-acyloxazolidinone imides 2 (R = Me, i-Pr, t-Bu, Ph, Bn) with tert-butyl bromoacetate afforded the 2-substituted succinate derivatives 3 in good yields (82-89%) and with high selectivity (greater than or equal to 93:7). Following hydrolysis, Curtius rearrangement of the resulting carboxylic acid provided the enantiopure benzyloxycarbonyl (Cbz)-protected beta-amino esters 6 in good yields (74-79%).

  DOI：

  10.1021/jo990756k

文献信息

• IAP ANTAGONISTS
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US20160376307A1

  公开（公告）日：2016-12-29

  There are disclosed compounds that modulate the activity of inhibitors of apoptosis (IAPs), pharmaceutical compositions containing said compounds and methods of treating proliferative disorders and disorders of dysregulated apoptosis, such as cancer, utilizing the compounds of the invention.

  披露了调节凋亡抑制因子（IAPs）活性的化合物，包含该化合物的药物组合物以及利用本发明的化合物治疗增生性疾病和凋亡失调疾病，如癌症的方法。
• METHODS FOR TREATING HCV
  申请人：Delaney William E.

  公开号：US20130273005A1

  公开（公告）日：2013-10-17

  This invention relates to combinations of therapeutic molecules useful for treating hepatitis C virus infection. The present invention relates to methods, uses, dosing regimens, and compositions.

  这项发明涉及治疗丙型肝炎病毒感染的治疗分子组合。本发明涉及方法、用途、给药方案和组合物。
• 4-AMINO-4-OXOBUTANOYL PEPTIDES AS INHIBITORS OF VIRAL REPLICATION
  申请人：Phadke Avinash

  公开号：US20090048297A1

  公开（公告）日：2009-02-19

  The invention provides 4-amino-4-oxobutanoyl peptide compounds of Formula I and the pharmaceutically salts and hydrates thereof. The variables R 1 -R 9 , R 16 , R 18 , R 19 , n, M, n, M, and Z are defined herein. Certain compounds of Formula I are useful as antiviral agents. Certain 4-amino-4-oxobutanoyl peptide compounds disclosed herein are potent and/or selective inhibitors of viral replication, particularly Hepatitis C virus replication. The invention also provides pharmaceutical compositions containing one or more 4-amino-4-oxobutanoyl peptide compounds and one or more pharmaceutically acceptable carriers. Such pharmaceutical compositions may contain 4-amino-4-oxobutanoyl peptide compound as the only active agent or may contain a combination of 4-amino-4-oxobutanoyl peptide containing peptides compound and one or more other pharmaceutically active agents. The invention also provides methods for treating viral infections, including Hepatitis C infections, in mammals.

  该发明提供了Formula I的4-氨基-4-氧代丁酰肽化合物及其药用盐和水合物。变量R1-R9、R16、R18、R19、n、M和Z在此处定义。Formula I的某些化合物可用作抗病毒剂。本文披露的某些4-氨基-4-氧代丁酰肽化合物是有效和/或选择性抑制病毒复制的药物，特别是乙型肝炎病毒的复制。该发明还提供含有一种或多种4-氨基-4-氧代丁酰肽化合物和一种或多种药用载体的药物组合物。这种药物组合物可能仅含有4-氨基-4-氧代丁酰肽化合物作为唯一活性剂，也可能含有一种或多种其他药用活性剂与含有4-氨基-4-氧代丁酰肽的肽化合物的组合。该发明还提供了治疗哺乳动物病毒感染的方法，包括乙型肝炎感染。
• 4-amino-4-oxobutanoyl peptides as inhibitors of viral replication
  申请人：Phadke Avinash

  公开号：US09133115B2

  公开（公告）日：2015-09-15

  The invention provides 4-amino-4-oxobutanoyl peptides of Formula I and the pharmaceutically salts and hydrates thereof. The variables R, R1, R6-R8, R16, R18, R19, M, n, T, Y, and Z are defined herein. Certain compounds of Formula I are useful as antiviral agents. The 4-amino-4-oxobutanoyl peptides disclosed herein are potent and/or selective inhibitors of viral replication, particularly Hepatitis C virus replication. The invention also provides pharmaceutical compositions containing one or more 4-amino-4-oxobutanoyl peptides and one or more pharmaceutically acceptable carriers. Such pharmaceutical compositions may contain a 4-amino-4-oxobutanoyl peptides as the only active agent or may contain a combination of a 4-amino-4-oxobutanoyl peptides and one or more other pharmaceutically active agents. The invention also provides methods for treating viral infections, including Hepatitis C infections.

  该发明提供了化学式I的4-氨基-4-氧代丁酰肽及其药用盐和水合物。此处定义了变量R、R1、R6-R8、R16、R18、R19、M、n、T、Y和Z。化学式I的某些化合物可用作抗病毒药剂。本文披露的4-氨基-4-氧代丁酰肽是有效和/或选择性抑制病毒复制的药物，特别是乙型肝炎病毒复制。该发明还提供含有一种或多种4-氨基-4-氧代丁酰肽和一种或多种药用载体的药物组合物。这种药物组合物可以仅包含4-氨基-4-氧代丁酰肽作为唯一活性剂，也可以包含4-氨基-4-氧代丁酰肽与一种或多种其他药用活性剂的组合。该发明还提供治疗病毒感染的方法，包括乙型肝炎感染。
• THERAPEUTIC ANTIVIRAL PEPTIDES
  申请人：Buckman Brad

  公开号：US20110082182A1

  公开（公告）日：2011-04-07

  Disclosed herein are compounds represented by a formula: Therapeutic methods, compositions, medicaments, and dosage forms related thereto are also disclosed.

  本文披露了由以下公式表示的化合物：还披露了与之相关的治疗方法、组合物、药物和剂型。