3-Cyclohexyl-2-formyl-propionic acid ethyl ester | 182194-21-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 3-Cyclohexyl-2-formyl-propionic acid ethyl ester
• 英文别名: Ethyl 2-formyl-3-cyclohexylpropionate；ethyl 2-(cyclohexylmethyl)-3-oxopropanoate
• CAS: 182194-21-4
• 化学式: C₁₂H₂₀O₃
• 分子量: 212.289
• InChiKey: CPTFZJKIKZGLLW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-Cyclohexyl-2-formyl-propionic acid ethyl ester 在 sodium hydroxide 、 sodium acetate 作用下， 以 甲醇 、 乙醇 为溶剂， 生成 2-(Benzyloxyimino-methyl)-3-cyclohexyl-propionic acid
  参考文献：
  名称：

  Structure–activity relationships of the peptide deformylase inhibitor BB-3497: modification of the methylene spacer and the P1′ side chain

  摘要：

  Structural modifications to the peptide deformylase inhibitor BB-3497 are described. In this paper, we describe the initial SAR around this lead for modifications to the methylene spacer and the P1' side chain. Enzyme inhibition and antibacterial activity data revealed that the optimum distance between the N-formyl hydroxylamine metal binding group and the P1' side chain is one unsubstituted methylene unit. Additionally, lipophilic P1' side chains that closely mimic the methionine residue in the substrate provided compounds with the best microbiological profile. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00532-8
• 作为产物：
  描述：

  环己基丙酸乙酯 、 甲酸乙酯 在 sodium ethanolate 作用下， 生成 3-Cyclohexyl-2-formyl-propionic acid ethyl ester
  参考文献：
  名称：

  Structure–activity relationships of the peptide deformylase inhibitor BB-3497: modification of the methylene spacer and the P1′ side chain

  摘要：

  Structural modifications to the peptide deformylase inhibitor BB-3497 are described. In this paper, we describe the initial SAR around this lead for modifications to the methylene spacer and the P1' side chain. Enzyme inhibition and antibacterial activity data revealed that the optimum distance between the N-formyl hydroxylamine metal binding group and the P1' side chain is one unsubstituted methylene unit. Additionally, lipophilic P1' side chains that closely mimic the methionine residue in the substrate provided compounds with the best microbiological profile. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00532-8

文献信息

• Medicaments containing 1-thiocarbamoyl-5-hydroxy-pyrazoles and their use
  申请人：Bayer Aktiengesellschaft

  公开号：US05672617A1

  公开（公告）日：1997-09-30

  This application relates to new thiocarbamoyl compounds of the formula (I) ##STR1## in which R.sup.1, R.sup.2, R.sup.3 and R.sup.4 have the meanings given in the description.

  本申请涉及公式（I）的新硫代氨基化合物，其中R.sup.1、R.sup.2、R.sup.3和R.sup.4的含义如描述所述。
• [DE] THIOCARBAMOYLVERBINDUNGEN<br/>[EN] THIOCARBAMOYL COMPOUNDS<br/>[FR] COMPOSES THIOCARBAMOYL
  申请人：BAYER AKTIENGESELLSCHAFT

  公开号：WO1996029314A1

  公开（公告）日：1996-09-26

  (DE) Die Anmeldung betrifft neue Thiocarbamoyl-Verbindungen der Formel (I), in denen R1, R2, R3 und R4 die in der Beschreibung angegebene Bedeutung haben.(EN) The application relates to novel thiocarbamoyl compounds of formula (I) in which R1, R2, R3 and R4 have the meanings given in the description.(FR) L'invention concerne de nouveaux composés de la formule (I) dans laquelle R1, R2, R3 et R4 ont la notation mentionnée dans la description.

  (德)登记关系到一种新的硫化羰基化合物的形式，其表示式为(I)，其中R1、R2、R3和R4在说明中所指定的含义。(英)申请涉及 novel thiocarbamoyl化合物，其式样为(I)，其中R1、R2、R3和R4具有描述中指定的含义。(法)此发明涉及用以表示式(I)表现出乎新形式的硫化羰基化合物，其中R1、R2、R3及R4具有描述中所指出的含义。
• THIOCARBAMOYLVERBINDUNGEN
  申请人：BAYER AG

  公开号：EP0815085A1

  公开（公告）日：1998-01-07
• US5672617A
  申请人：——

  公开号：US5672617A

  公开（公告）日：1997-09-30
• Structure–activity relationships of the peptide deformylase inhibitor BB-3497: modification of the methylene spacer and the P1′ side chain
  作者：Stephen J. Davies、Andrew P. Ayscough、R.Paul Beckett、Ryan A. Bragg、John M. Clements、Sheila Doel、Christine Grew、Steven B. Launchbury、Gemma M. Perkins、Lisa M. Pratt、Helen K. Smith、Zoë M. Spavold、S.Wayne Thomas、Richard S. Todd、Mark Whittaker

  DOI：10.1016/s0960-894x(03)00532-8

  日期：2003.8

  Structural modifications to the peptide deformylase inhibitor BB-3497 are described. In this paper, we describe the initial SAR around this lead for modifications to the methylene spacer and the P1' side chain. Enzyme inhibition and antibacterial activity data revealed that the optimum distance between the N-formyl hydroxylamine metal binding group and the P1' side chain is one unsubstituted methylene unit. Additionally, lipophilic P1' side chains that closely mimic the methionine residue in the substrate provided compounds with the best microbiological profile. (C) 2003 Elsevier Ltd. All rights reserved.