(S)-2-[3-(4-methylphenyl)ureido]-3-phenylpropionic acid | 438056-22-5

• 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: (S)-2-[3-(4-methylphenyl)ureido]-3-phenylpropionic acid
• 英文别名: (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
• CAS: 438056-22-5
• 化学式: C₁₇H₁₈N₂O₃
• 分子量: 298.342
• InChiKey: VYEWZXFHPNLBEX-HNNXBMFYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  22
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  78.4
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  (2S)-2-benzyloxyformamido-N-(4-methylphenyl)-3-phenylpropanamide 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 0.08h， 以99%的产率得到(S)-2-[3-(4-methylphenyl)ureido]-3-phenylpropionic acid
  参考文献：
  名称：

  N -Cbz-α-氨基酸酰胺转化为不对称脲的非光气途径

  摘要：

  本文描述了一种方便的合成α-氨基酸衍生的不对称脲2的方法。该路线涉及N -Cbz-α-氨基酸1的酰胺的有趣重排，这大概是乙内酰脲的中间体，然后水解以定量收率和高纯度提供不对称脲2。

  DOI：

  10.1016/j.tetlet.2013.07.141

文献信息

• One-pot preparation of carbamoyl benzotriazoles and their applications in the preparation of ureas, hydrazinecarboxamides and carbamic esters
  作者：Hui Mao、Huili Liu、Yawei Tu、Zhiyun Zhong、Xin Lv、Xiaoxia Wang

  DOI：10.2298/jsc150126069m

  日期：——

  synthesized in one-pot from carboxylic acids, diphenylphosphorazidate (DPPA) and benzotriazole (BtH). The reactivity and applications of carbamoyl benzotriazoles were also explored. Carbamoyl benzotriazoles react smoothly with amino acids, hydrazines and alcohols respectively, thus providing facile access to the corresponding ureas, hydrazinecarboxamides and carbamic esters in good to excellent yields

  氨基甲酰基苯并三唑可方便地由羧酸，叠氮磷酸二苯酯（DPPA）和苯并三唑（BtH）一锅合成。还探讨了氨基甲酰基苯并三唑的反应性和应用。氨基甲酰基苯并三唑分别与氨基酸，肼和醇平稳反应，因此可以轻松获得相应的脲，肼甲酰胺和氨基甲酸酯，收率高至优异。
• Carboxamide derivatives and their use in the treatment of thromboembolic diseases and tumours
  申请人：——

  公开号：US20040038858A1

  公开（公告）日：2004-02-26

  Compounds of the formula (I), in which the variables have the following meaning, D is phenyl or pyridyl, each of which is unsubstituted or monosubstituted or polysubstituted by Hal, A, OR 2 , N(R 2 ) 2 , NO 2 , CN, COOR 2 or CON(R 2 ) 2 ; R 1 is H, Ar, Het, cycloalkyl or A, which may be substituted by OR 2 , SR 2 , N(R 2 ) 2 , Ar, Het, cycloalkyl, CN, COOR 2 or CON(R 2 ) 2 ; R 2 is H or A; E is phenylene, which may be monosubstituted or polysubstituted by Hal, A, OR 2 , N(R 2 ) 2 , NO 2 , CN, COOR 2 or CON(R 2 ) 2 , or is piperidine-1,4-diyl; W is AR, Het or N(R 2 ) 2 and, if E=piperidine-1,4-diyl, is alternatively R 2 or cycloalkyl, X is NH or O, are inhibitors of coagulation factor Xa and can be employed for the prophylaxis and/or therapy of thromboembolic diseases and for the treatment of tumours.

  公式（I）的化合物，其中变量具有以下含义，D是苯基或吡啶基，每个基团未取代或经Hal、A、OR2、N（R2）2、NO2、CN、COOR2或CON（R2）2单取代或多取代；R1为H、Ar、Het、环烷基或A，可能经OR2、SR2、N（R2）2、Ar、Het、环烷基、CN、COOR2或CON（R2）2取代；R2为H或A；E为苯基，可能经Hal、A、OR2、N（R2）2、NO2、CN、COOR2或CON（R2）2单取代或多取代，或为哌啶-1,4-二基；W为AR、Het或N（R2）2，如果E=piperidine-1,4-diyl，则为R2或环烷基，X为NH或O，是凝血因子Xa的抑制剂，可用于预防和/或治疗血栓栓塞性疾病和肿瘤的治疗。
• Carboxamide derivatives
  申请人：Dorsch Dieter

  公开号：US20050137230A1

  公开（公告）日：2005-06-23

  Novel compounds of the formula I in which R 1 , D, E, W, X and n are as defined in claim 1, are inhibitors of coagulation factor Xa and can be employed for the prophylaxis and/or therapy of thromboembolic diseases and for the treatment of tumours.

  公式I的新化合物，其中R1、D、E、W、X和n如权利要求1所定义，是凝血因子Xa的抑制剂，可用于预防和/或治疗血栓栓塞性疾病和肿瘤的治疗。
• REVERSIBLE THERMOCHROMIC COMPOSITION, REVERSIBLE THERMOCHROMIC MICROCAPSULE PIGMENT COMPRISING SAME, AND WRITING INSTRUMENT USING SAME
  申请人：THE PILOT INK CO., LTD.

  公开号：EP3950068A1

  公开（公告）日：2022-02-09

  [Problems] Provided are a highly marketable reversibly thermochromic composition that provides a black color during color development by using a fluoran derivative having a specific structure as an electron-donating color-developing organic compound, turns colorless during decoloration, and is excellent in contrast between a colored state and a decolored state and a microcapsule pigment encapsulating the same. [Solution] Disclosed are a reversibly thermochromic composition including: (a) a fluoran derivative having a specific structure as an electron-donating color-developing organic compound; (b) an electron-accepting compound; and (c) a reaction medium which reversibly induces an electron transfer reaction between the component (a) and the component (b) in a specific temperature range, and a reversibly thermochromic microcapsule pigment encapsulating the same.

  [问题]提供了一种极具市场前景的可逆热致变色组合物，该组合物通过使用具有特定结构的芴衍生物作为电子捐赠显色有机化合物，在显色过程中提供黑色，在脱色过程中变成无色，并且在有色状态和脱色状态之间具有极佳的对比度，同时还提供了封装该组合物的微胶囊颜料。 [解决方案]本发明公开了一种可逆热变色组合物，包括：（a）具有特定结构的氟烷衍生物，作为电子捐赠显色有机化合物；（b）电子接受化合物；以及（c）反应介质，该介质可在特定温度范围内可逆地诱导组分（a）和组分（b）之间的电子转移反应，以及封装该组合物的可逆热变色微胶囊颜料。
• REVERSIBLY THERMOCHROMIC AQUEOUS INK COMPOSITION FOR WRITING UTENSILS, AND REFILL AND WATER-BASED BALLPOINT PEN EACH INTERNALLY CONTAINING SAME
  申请人：Kabushiki Kaisha Pilot Corporation (also trading as Pilot Corporation)

  公开号：EP3954745A1

  公开（公告）日：2022-02-16

  Provided are a reversibly thermochromic aqueous ink composition having excellent writability and few problems such as aggregation of a colorant, an increase in viscosity of the composition, or a decrease in handwriting density, and a refill or an aqueous ballpoint pen using the reversibly thermochromic aqueous ink composition. A reversibly thermochromic composition is a reversibly thermochromic aqueous ink composition containing a reversibly thermochromic microcapsule pigment encapsulated in a microcapsule formed from an organic resin, an N-vinyl-2-pyrrolidone polymer, glycerin, and water, in which when contents (% by mass) of the reversibly thermochromic microcapsule pigment, the N-vinyl-2-pyrrolidone polymer, and the glycerin with respect to a total mass of the ink composition are PMC, PPVP, and PG, respectively, 0.3 ≤ PMC/(PPVP + PG) ≤ 4, and 0.2 ≤ PPVP/PG ^ 5, and a refill or an aqueous ballpoint pen incorporating the reversibly thermochromic aqueous ink composition.

  本发明提供了一种可逆热致变色水性墨水组合物，该组合物具有极佳的书写性，且很少出现着色剂聚集、组合物粘度增加或书写密度降低等问题，还提供了使用该可逆热致变色水性墨水组合物的笔芯或水性圆珠笔。 可逆热致变色组合物是一种可逆热致变色水性墨水组合物，它包含封装在由有机树脂、N-乙烯基-2-吡咯烷酮聚合物形成的微胶囊中的可逆热致变色微胶囊颜料、甘油和水，其中当可逆热致变色微胶囊颜料、N-乙烯基-2-吡咯烷酮聚合物和甘油相对于油墨组合物总质量的含量（质量百分比）分别为 PMC、PPVP 和 PG 时，0.3 ≤ PMC/(PPVP + PG) ≤ 4，和 0.2 ≤ PPVP/PG ^ 5，以及包含可逆热致变色水性墨水组合物的笔芯或水性圆珠笔。