Isobutyryl (O-methyl)tyrosine | 114359-41-0

• 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: Isobutyryl (O-methyl)tyrosine
• 英文别名: (2S)-3-(4-methoxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
• CAS: 114359-41-0
• 化学式: C₁₄H₁₉NO₄
• 分子量: 265.309
• InChiKey: WRNBRMZAJBYCDN-LBPRGKRZSA-N

物化性质

• 沸点：
  492.1±40.0 °C(Predicted)
• 密度：
  1.153±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  75.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Isobutyryl (O-methyl)tyrosine 、 H-histidine amide of (1'R,2'S,5S)-5-(2'-amino-3'-cyclohexyl-1'-hydroxypropyl)-3-ethyloxazolidin-2-one 在 N-甲基吗啉 、 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 N,N-二甲基甲酰胺 为溶剂， 生成 N-[(S)-1-[(S)-1-[(1S,2R)-1-Cyclohexylmethyl-2-((S)-3-ethyl-2-oxo-oxazolidin-5-yl)-2-hydroxy-ethylcarbamoyl]-2-(3H-imidazol-4-yl)-ethylcarbamoyl]-2-(4-methoxy-phenyl)-ethyl]-isobutyramide
  参考文献：
  名称：

  Water-soluble renin inhibitors: design of a subnanomolar inhibitor with a prolonged duration of action

  摘要：

  Incorporation of nonreactive polar functionalities at the C- and N-termini of renin inhibitors led to the development of a subnanomolar compound (21) with millimolar solubility. This inhibitor demonstrated excellent efficacy and a long duration of action upon intravenous administration to monkeys. While activity was also observed intraduodenally, a comparison of the blood pressure responses indicated low bioavailability. Subsequent experiments in rats showed that, although the compound was absorbed from the gastrointestinal tract, extensive liver extraction severely limited bioavailability.

  DOI：

  10.1021/jm00169a024

文献信息

• MASS TAGS FOR QUANTITATIVE ANALYSES
  申请人：YAN Xiongwei

  公开号：US20100311175A1

  公开（公告）日：2010-12-09

  This invention pertains to methods, mixtures, kits and/or compositions for the determination of analytes by mass analysis using unique labeling reagents or sets of unique labeling reagents. The labeling reagents can be isomeric or isobaric and can be used to produce mixtures suitable for multiplex analysis of the labeled analytes.

  本发明涉及使用独特标记试剂或一组独特标记试剂的方法、混合物、套件和/或组合物，用于通过质量分析确定分析物。标记试剂可以是同分异构体或同位素，可用于生成适用于标记分析的混合物。