4-phenyl-2-propylbutanoic acid | 70777-56-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-phenyl-2-propylbutanoic acid
• 英文别名: 2-phenethyl-valeric acid；2-Phenaethyl-valeriansaeure；2-(2-phenylethyl)pentanoic acid
• CAS: 70777-56-9
• 化学式: C₁₃H₁₈O₂
• 分子量: 206.285
• InChiKey: QHQWYLVUSIWEDA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-phenyl-2-propylbutanoic acid 在 草酰氯 作用下， 以 正己烷 为溶剂， 生成 2-phenethyl-valeryl chloride
  参考文献：
  名称：

  Investigation of Electronic Effects of Rh(II)-Mediated α-Methyl-Substituted Carbenoid Intramolecular C−H Insertion

  摘要：

  DOI：

  10.1021/jo981279t
• 作为产物：
  描述：

  丙基丙二酸二乙酯 在 sodium hydroxide 、 sodium ethanolate 作用下， 以 甲醇 、 乙醇 、 水 为溶剂， 反应 20.0h， 生成 4-phenyl-2-propylbutanoic acid
  参考文献：
  名称：

  Investigation of Electronic Effects of Rh(II)-Mediated α-Methyl-Substituted Carbenoid Intramolecular C−H Insertion

  摘要：

  DOI：

  10.1021/jo981279t

文献信息

• HYDROXY FORMAMIDE DERIVATIVES AND THEIR USE
  申请人：GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO.2) LIMITED

  公开号：US20160340328A1

  公开（公告）日：2016-11-24

  Disclosed are compounds having the formula: wherein R1, R2 and R3 are as defined herein, and methods of making and using the same, including use as inhibitors of BMP1, TLL1 and/or TLL2 and in treatment of diseases associated with BMP1, TLL1 and/or TLL2 activity.

  揭示了具有以下公式的化合物：其中R1、R2和R3如本文所定义，并且制备和使用这些化合物的方法，包括用作BMP1、TLL1和/或TLL2的抑制剂以及用于治疗与BMP1、TLL1和/或TLL2活性相关的疾病。
• Solubilizing agents for active or functional organic compounds
  申请人：Bertz H. Steven

  公开号：US20070172437A1

  公开（公告）日：2007-07-26

  An active or functional organic compound is solubilized by an ester of an aryl alcohol, e.g., phenethyl, benzyl or substituted benzyl alcohol, and an alkyl or cycloalkyl carboxylic acid, or by a carbonate of said aryl alcohol and an alkyl or cycloalkyl carbonic acid.

  一个活性或功能性有机化合物通过芳基醇的酯（例如苯乙基、苄基或取代苄基醇）和烷基或环烷基羧酸，或者通过该芳基醇的碳酸酯和烷基或环烷基碳酸溶解。
• CARBOXYLIC DERIVATIVES FOR USE IN THE TREATMENT OF CANCER
  申请人：Aymami Bofarull Juan

  公开号：US20110105544A1

  公开（公告）日：2011-05-05

  The invention provides novel compounds of formula (I), wherein: R 1 is a radical derived from one of the known ring systems; R 2 is a phenyl radical optionally substituted; X n represents a birradical selected from the group consisting of: —(CH 2 ) 1-4 —, (C 2 -C 4 )-alkenyl, (C 2 -C 4 )alkynyl, —S—(CH 2 ) 1-3 —#, and —(CH 2 ) 1-3 —O—#; wherein the symbol # indicates the position at which X n is attached to R 1 ; Y n is a birradical selected from the group consisting of: —(CH 2 ) 2-4 —, —S—(CH 2 ) 1-3 #, and —O—(CH 2 ) 1-3 —#; wherein the symbol # indicates the position at which Y n is attached to R 2 ; and R 3 is a radical selected from the group consisting of: —OR 4 . The compounds of formula (I) are useful in the treatment of cancer.

  本发明提供了式（I）的新化合物，其中：R1是从已知环系中派生的基团；R2是可选取代的苯基基团；Xn代表从以下群组中选择的双基团：—（CH2）1-4—，（C2-C4）-烯基，（C2-C4）炔基，—S—（CH2）1-3—#，和—（CH2）1-3—O—#；其中符号#表示Xn连接到R1的位置；Yn代表从以下群组中选择的双基团：—（CH2）2-4—，—S—（CH2）1-3#，和—O—（CH2）1-3—#；其中符号#表示Yn连接到R2的位置；R3是从以下群组中选择的基团：—OR4。式（I）的化合物在癌症治疗中有用。
• SOLUBILIZING AGENTS FOR ACTIVE OR FUNCTIONAL ORGANIC COMPOUNDS
  申请人：Bertz Steven H.

  公开号：US20130136706A1

  公开（公告）日：2013-05-30

  An active or functional organic compound is solubilized by an ester of an aryl alcohol, e.g., phenethyl, benzyl or substituted benzyl alcohol, and an alkyl or cycloalkyl carboxylic acid, or by a carbonate of said aryl alcohol and an alkyl or cycloalkyl carbonic acid.

  一种活性或功能性有机化合物可被芳基醇酯，例如苯乙基、苄基或取代苄基醇，以及烷基或环烷基羧酸的酯，或者由该芳基醇和烷基或环烷基碳酸的碳酸酯溶解。
• CYCLIC PEPTIDE COMPOUND HAVING HIGH MEMBRANE PERMEABILITY, AND LIBRARY CONTAINING SAME
  申请人：Chugai Seiyaku Kabushiki Kaisha

  公开号：EP3636807A1

  公开（公告）日：2020-04-15

  The present inventors have found that when screening for cyclic peptide compounds that can specifically bind to a target molecule, the use of a library including cyclic peptide compounds having a long side chain in the cyclic portion can improve the hit rate for cyclic peptide compounds that can specifically bind to the target molecule. Meanwhile, the present inventors have found that tryptophan and tyrosine residues, which have conventionally been used in oral low molecular-weight pharmaceuticals and are amino acid residues having an indole skeleton or a hydroxyphenyl group, are not suitable for peptides intended to attain high membrane permeability.

  本发明人发现，在筛选能与目标分子特异性结合的环肽化合物时，使用包括环状部分具有长侧链的环肽化合物库，可以提高能与目标分子特异性结合的环肽化合物的命中率。同时，本发明者发现色氨酸和酪氨酸残基不适合用于旨在获得高膜渗透性的肽，这两种残基通常用于口服低分子量药物，是具有吲哚骨架或羟基苯基的氨基酸残基。