ethyl 2-isocyanato-4-methyl-valerate | 90609-13-5

• 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: ethyl 2-isocyanato-4-methyl-valerate
• 英文别名: N-carbonyl-DL-leucine ethyl ester；N-Carbonyl-DL-leucin-aethylester；N-Carbonyl-leucin-aethylester；ethyl 2-isocyanato-4-methyl valerate；ethyl-2-isocyanato-4-methyl valerate；ethyl-2-isocyanato-4-methylvalerate；Ethyl 2-Isocyanato-4-Methylvalerate；ethyl 2-isocyanato-4-methylpentanoate
• CAS: 90609-13-5
• 化学式: C₉H₁₅NO₃
• mdl: MFCD00078351
• 分子量: 185.223
• InChiKey: SSTQICMSRVMLQN-UHFFFAOYSA-N

物化性质

• 沸点：
  223.6±23.0 °C(Predicted)
• 密度：
  1.02±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  13
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.777
• 拓扑面积：
  55.7
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  ethyl 2-isocyanato-4-methyl-valerate 以 TFA- CH₂Cl₂ 、 N,N-二甲基甲酰胺 为溶剂， 以16.1 mg (73%)的产率得到6-carbamoyl-4S-[3-(1-ethoxycarbonyl-3-methylbutyl)-ureido]-hex-2-enoic acid ethyl ester
  参考文献：
  名称：

  Antipicornaviral compounds and compositions, their pharmaceutical uses, and materials for their synthesis

  摘要：

  公式为1的化合物，其中公式变量如披露所定义，有利地抑制或阻断了小肠病毒3C蛋白酶的生物活性。这些化合物以及含有这些化合物的制药组合物，对于治疗感染了一个或多个小肠病毒（如RVP）的患者或宿主是有用的。还描述了制备这些化合物的中间体和合成方法。

  公开号：

  US20020061916A1
• 作为产物：
  描述：

  乙基L-亮氨酸酯 在 氯化亚砜 、 硫酸 作用下， 以 乙腈 、 苯 为溶剂， 生成 ethyl 2-isocyanato-4-methyl-valerate
  参考文献：
  名称：

  Kozyukov,V.P. et al., Journal of general chemistry of the USSR, 1979, vol. 49, p. 2246 - 2250

  摘要：

  DOI：

文献信息

• Identification of human T2R receptors that respond to bitter compounds that elicit the bitter taste in compositions, and the use thereof in assays to identify compounds that inhibit (block) bitter taste in composition and use thereof
  申请人：Li Xiaodong

  公开号：US20090274632A1

  公开（公告）日：2009-11-05

  The present invention relates to the discovery that specific human taste receptors in the T2R taste receptor family respond to particular bitter compounds present in, e.g., coffee. Also, the invention relates to the discovery of specific compounds and compositions containing that function as bitter taste blockers and the use thereof as bitter taste blockers or flavor modulators in, e.g., coffee and coffee flavored foods, beverages and medicaments. Also, the present invention relates to the discovery of a compound that antagonizes numerous different human T2Rs and the use thereof in assays and as a bitter taste blocker in compositions for ingestion by humans and animals.

  本发明涉及发现T2R味觉受体家族中特定人类味觉受体对咖啡等中特定苦味化合物的反应。此外，本发明涉及发现特定化合物和含有该化合物的组合物作为苦味阻断剂的功能，以及将其用作苦味阻断剂或调味剂，例如在咖啡和咖啡味食品、饮料和药品中。此外，本发明涉及发现一种对抗多种不同人类T2R的化合物，并将其用于检测中以及作为人类和动物摄入的组合物中的苦味阻断剂。
• BITTER TASTE MODIFIERS INCLUDING SUBSTITUTED 1-BENZYL-3-(1-(ISOXAZOL-4-YLMETHYL)-1H-PYRAZOL-4-YL)IMIDAZOLIDINE-2,4-DIONES AND COMPOSITIONS THEREOF
  申请人：SENOMYX, INC.

  公开号：US20160376263A1

  公开（公告）日：2016-12-29

  The present invention includes compounds and compositions known to modify the perception of bitter taste, and combinations of said compositions and compounds with additional compositions, compounds, and products. Exemplary compositions comprise one or more of the following: cooling agents; inactive drug ingredients; active pharmaceutical ingredients; food additives or foodstuffs; flavorants, or flavor enhancers; food or beverage products; bitter compounds; sweeteners; bitterants; sour flavorants; salty flavorants; umami flavorants; plant or animal products; compounds known to be used in pet care products; compounds known to be used in personal care products; compounds known to be used in home products; pharmaceutical preparations; topical preparations; cannabis-derived or cannabis-related products; compounds known to be used in oral care products; beverages; scents, perfumes, or odorants; compounds known to be used in consumer products; silicone compounds; abrasives; surfactants; warming agents; smoking articles; fats, oils, or emulsions; and/or probiotic bacteria or supplements.

  本发明涵盖已知用于改变苦味感知的化合物和组合物，以及所述组合物和化合物与额外的组合物、化合物和产品的组合。示例组合物包括以下一种或多种：冷却剂；无活性药物成分；活性药用成分；食品添加剂或食品；调味剂或调味增强剂；食品或饮料产品；苦味化合物；甜味剂；苦味剂；酸味调味剂；咸味调味剂；鲜味调味剂；植物或动物产品；已知用于宠物护理产品中的化合物；已知用于个人护理产品中的化合物；已知用于家用产品中的化合物；制药制剂；局部制剂；大麻衍生或与大麻相关的产品；已知用于口腔护理产品中的化合物；饮料；香味、香水或除臭剂；已知用于消费品中的化合物；硅化合物；磨料；表面活性剂；发热剂；吸烟物品；脂肪、油脂或乳化剂；和/或益生菌或补充剂。
• Sulfonylaminopyrimidines
  申请人：Hoffmann-La Roche Inc.

  公开号：US05541186A1

  公开（公告）日：1996-07-30

  A compound of the formula ##STR1## wherein R.sup.1 to R, R.sup.a, R.sup.b X, Y, Z, m and n have the significance given in the description, can be used as medicaments, especially for the treatment and prophylaxix of conditions which are associated with endothelin activities.

  其中R.sup.1至R，R.sup.a，R.sup.b，X，Y，Z，m和n具有描述中给定的含义的式##STR1##的化合物，可用作药物，特别用于与内皮素活性相关的疾病的治疗和预防。
• Benzomorphan Analogs and the Use Thereof
  申请人：LOCKMAN Jeffrey

  公开号：US20140135351A1

  公开（公告）日：2014-05-15

  The present invention is directed to Benzomorphan Analog compounds of the Formula I″, Formula IA″, Formula IB″, Formula IC″, or Formula ID″ as shown below; and related Formula I′, Formula IA′, Formula IB′, Formula IC′, or Formula ID′; Formula I, Formula IA, Formula IB, Formula IC, or Formula ID; wherein R 1 , R 2a , R 2b , R 3 and R 4 are as defined herein. Compounds of the Invention are useful for treating pain, constipation, and other conditions modulated by activity of opioid and ORL-1 receptors.

  本发明涉及以下所示的Formula I″、Formula IA″、Formula IB″、Formula IC″或Formula ID″的苯吗啡类似物化合物；以及相关的Formula I′、Formula IA′、Formula IB′、Formula IC′或Formula ID′；Formula I、Formula IA、Formula IB、Formula IC或Formula ID；其中R1、R2a、R2b、R3和R4如本文所定义。本发明的化合物可用于治疗疼痛、便秘以及受阿片类和ORL-1受体活性调节的其他疾病。
• Antagonists for treatment of CD/11CD18 adhesion receptor mediated disorders
  申请人：Burdick J. Daniel

  公开号：US20050203135A1

  公开（公告）日：2005-09-15

  Compounds of the general structure D-L-B-(AA), for example (A), that are useful for treating Mac-1 or LFA-1-mediated disorders such as inflammatory disorders, allergies, and autoimmune diseases are provided.

  提供了一些具有一般结构D-L-B-(AA)的化合物，例如(A)，这些化合物对治疗Mac-1或LFA-1介导的疾病如炎症性疾病、过敏和自身免疫疾病是有用的。

表征谱图