methyl N-acetyl-threoninate | 2458-78-8

• 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: methyl N-acetyl-threoninate
• 英文别名: methyl 3-hydroxy-2-acetamidobutyrate；AC-Thr-ome；methyl 2-acetamido-3-hydroxybutanoate
• CAS: 2458-78-8；68168-93-4；68168-94-5；124044-17-3；136682-45-6
• 化学式: C₇H₁₃NO₄
• 分子量: 175.185
• InChiKey: ZUINDAYECPXXNP-UHFFFAOYSA-N

物化性质

• 沸点：
  371.2±27.0 °C(Predicted)
• 密度：
  1.154±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  12
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  75.6
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 海关编码：
  2924199090

反应信息

• 作为反应物：
  描述：

  methyl N-acetyl-threoninate 、 三甲基乙酰氯 在 4-二甲氨基吡啶 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成 [(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl] 2,2-dimethylpropanoate 、 [(2S,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl] 2,2-dimethylpropanoate
  参考文献：
  名称：

  Catalytic Asymmetric Synthesis of β-Hydroxy-α-amino Acids:  Highly Enantioselective Hydrogenation of β-Oxy-α-acetamidoacrylates

  摘要：

  DOI：

  10.1021/jo9722717
• 作为产物：
  描述：

  methyl (Z)-2-acetamido-3-[tert-butyl(dimethyl)silyl]oxybut-2-enoate 在 bis(cyclooctadiene)rhodium(I) perchlorate sodium tetrahydroborate 、 (S,S)-2,2''-bis[(R)-1-(dipropylphosphino)ethyl]-1,1'-biferrocene 、 氢气 作用下， 以 甲醇 、 1,2-二氯乙烷 为溶剂， 20.0~25.0 ℃ 、98.06 kPa 条件下， 反应 25.0h， 生成 methyl N-acetyl-threoninate
  参考文献：
  名称：

  Catalytic Asymmetric Synthesis of β-Hydroxy-α-amino Acids:  Highly Enantioselective Hydrogenation of β-Oxy-α-acetamidoacrylates

  摘要：

  DOI：

  10.1021/jo9722717

文献信息

• ANTI-ODOR COMPOSITIONS AND THERAPEUTIC USE
  申请人：Yu J. Ruey

  公开号：US20060251597A1

  公开（公告）日：2006-11-09

  This application discloses a composition comprising a malodor compound and an anti-odor ingredient effective for reducing the presence or production of malodor. The composition may be topically applied to a subject and is useful for cosmetic conditions, pharmaceutical indications, or other objectives.

  本申请公开了一种包含恶臭化合物和抑臭成分的组合物，用于减少恶臭的存在或产生。该组合物可以局部应用于一个对象，并且适用于化妆条件、药用指示或其他目的。
• PYRIMIDODIAZEPINONE DERIVATIVE
  申请人：Otsubo Nobumasa

  公开号：US20100190775A1

  公开（公告）日：2010-07-29

  The invention provides a pyrimidodiazepinone derivative represented by the general formula (I) [wherein n represents 1 or 2, Z represents a hydrogen atom or the like, R 1 and R 2 may be the same or different, and each represents a hydrogen atom or the like, A represents a bond, (CH 2 ) m (wherein m represents an integer of 1 to 4), optionally substituted phenylene, optionally substituted pyridinediyl, or C═O, R 3 represents a hydrogen atom, optionally substituted lower alkyl, or the like, and R 4 represents a hydrogen atom or the like], or a pharmaceutically acceptable salt thereof or the like.

  该发明提供了一种由通式(I)表示的嘧啶二氮杂环酮衍生物[其中n代表1或2，Z代表氢原子或类似物，R1和R2可以相同或不同，每个代表氢原子或类似物，A代表键合，(CH2)m(其中m代表1到4的整数)、可选取代的苯基、可选取代的吡啶二基、或C═O，R3代表氢原子、可选取代的较低烷基或类似物，R4代表氢原子或类似物]，或其药学上可接受的盐或类似物。
• PHOSPHOROUS PROTECTING GROUPS AND METHODS OF PREPARATION AND USE THEREOF
  申请人：Agilent Technologies, Inc.

  公开号：US20150315227A1

  公开（公告）日：2015-11-05

  Aspects of the present disclosure include compositions that make use of phosphorus and/or nucleobase protecting groups which find use in the synthesis of long polynucleotides. Phosphorus protecting groups are provided that help increase the stepwise coupling yield and/or phosphorous protecting groups that can be removed during the oxidation step. Amidine nucleobase protecting groups are provided that find use in the subject compositions and methods which provides for e.g., increased resistance to depurination during polynucleotide synthesis. In some instances, the methods and compositions disclosed herein utilize a combination of the phosphorus and amidine nucleobase protecting groups in the synthesis of polynucleotides having a sequence of 200 or more monomeric units in length. Also provided are methods for synthesizing a polynucleotide (e.g., a DNA) using one or more compounds disclosed herein.

  本公开涉及的方面包括使用磷和/或核碱基保护基的组合物，这些组合物用于合成长的多核苷酸。提供了磷保护基，有助于增加逐步耦合产率和/或可以在氧化步骤中去除的磷保护基。提供了酰胺核碱基保护基，用于本主题的组合物和方法，例如在多核苷酸合成过程中提供了增加的去嘌呤作用的抵抗力。在某些情况下，本公开的方法和组合物利用磷和酰胺核碱基保护基的组合合成具有200个或更多单体单位长度序列的多核苷酸。还提供了使用本文所述的一种或多种化合物合成多核苷酸（例如DNA）的方法。
• Torrini, Ines; Zecchini, Giampiero Pagani; Agrosi, Francesco, Journal of Heterocyclic Chemistry, 1986, vol. 23, p. 1459 - 1463
  作者：Torrini, Ines、Zecchini, Giampiero Pagani、Agrosi, Francesco、Paradisi, Mario Paglialunga

  DOI：——

  日期：——
• METHOD FOR PREDICTING AND MODELING ANTI-PSYCHOTIC ACTIVITY USING VIRTUAL SCREENING MODEL
  申请人：Srivastava Santosh Kumar

  公开号：US20130184462A1

  公开（公告）日：2013-07-18

  The present invention relates to the development of a virtual screening model for predicting antipsychotic activity using quantitative structure activity relationship (QSAR), molecular docking, oral bioavailability, ADME and Toxicity studies. The present invention also relates to the development of QSAR model using forward stepwise method of multiple linear regression with leave-one-out validation approach. QSAR model showed activity-descriptors relationship correlating measure (r 2 ) 0.87 (87%) and predictive accuracy of 81% (rCV 2 =0.81). The present invention specifically showed strong binding affinity of the untested (unknown) novel compounds against anti-psychotic targets viz., Dopamine D2 and Serotonin (5HT 2A ) receptors through molecular docking approach. Theoretical results were in accord with the in vitro and in vivo experimental data. The present invention further showed compliance of Lipinski's rule of five for oral bioavailability and toxicity risk assessment for all the active Yohimbine derivatives. Therefore, use of developed virtual screening model will definitely facilitate the screening of more effective antipsychotic leads/drugs with improved antipsychotic activity and also reduced the drug discovery cost and duration.