N,N-Dimethylisoleucin

• 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: N,N-Dimethylisoleucin
• 英文别名: N-Dimethylisoleucin；2-(dimethylamino)-3-methylpentanoic acid
• 化学式: C₈H₁₇NO₂
• 分子量: 159.228
• InChiKey: OQJJVXKMPUJFJK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.7
• 重原子数：
  11
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  40.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  乙醇 、 N,N-Dimethylisoleucin 在 盐酸 作用下， 反应 24.0h， 以90%的产率得到2-Dimethylamino-3-methyl-pentanoic acid ethyl ester; hydrochloride
  参考文献：
  名称：

  Effects of branching on the tautomeric equilibrium of amino acids.

  摘要：

  Compared to most alpha-amino acids, N,N-dialkylated alpha-amino acids are very soluble in a wide range of solvents. As a result, N-alkylated amino acids are ideal for the study of the effects that substituents have on the tautomeric equilibrium of amino acids. The ratios of zwitterionic and un-ionized tautomers for nine N,N-dimethylamino acids [(CH3)(2)NCH(CR(3))COOK] were determined by NMR spectroscopy in DMSO-d(6). Compared to dimethylalanine, the tautomeric equilibrium for dimethylamino acids, where R represents alkyl groups, favors the formation of the un-ionized tautomers. For all dimethylamino acids studied, a cyclic intramolecular hydrogen bonded conformer is proposed for the zwitterionic tautomers. For the dimethylamino acid in which R represents hydrogens (dimethylalanine), the zwitterion exists as a stable eclipsed conformer with a very effective hydrogen bond. On the other hand, if R represents alkyl groups, the zwitterionic conformers are not as stable as that of dimethylalanine owing to a distortion of the hydrogen bond which is caused by the presence of the alkyl groups. Since effective solvation of the zwitterions requires that solvent molecules access the region between the charges, zwitterionic conformers in which R represents alkyl groups are less solvated than those where R represents hydrogens. As a result, substituent steric and solvation effects on the stability of the zwitterions play decisive roles on the relative magnitude of the tautomeric equilibrium of amino acids.

  DOI：

  10.1021/ja00141a024
• 作为产物：
  描述：

  聚合甲醛 、 isoleucine 在 palladium on activated charcoal 、 氢气 作用下， 以 水 为溶剂， 50.0 ℃ 、689.49 kPa 条件下， 反应 6.0h， 生成 N,N-Dimethylisoleucin
  参考文献：
  名称：

  Novel Isobaric Tandem Mass Tags for Quantitative Proteomics and Peptidomics

  摘要：

  使用新型等比串联质谱标记试剂标记肽和其他分子的组合物和方法，包括新型N,N-二甲基化氨基酸8-plex和16-plex等比串联质谱标记试剂。这些标记试剂包括：a）至少有一个原子可选择同位素标记的报告基团；b）至少有一个原子可选择同位素标记的平衡基团；以及c）胺基反应基团。本文披露的标记试剂作为等比标记相对和绝对定量（iTRAQ）和串联质谱标记（TMTs）的吸引人的替代品，由于其合成简单性、标记效率和改善的碎裂效率。

  公开号：

  US20130078728A1

文献信息

• [EN] AMINOPYRIDINE DERIVATIVES<br/>[FR] DÉRIVÉS D'AMINOPYRIDINE
  申请人：VANTIA LTD

  公开号：WO2009133348A1

  公开（公告）日：2009-11-05

  The present invention provides compounds of formula (I): compositions comprising such compounds; the use of such compounds in therapy (such as asthma or COPD); and methods of treating patients with such compounds; wherein R1 - R11 are as defined herein.

  本发明提供了式（I）的化合物：包含这些化合物的组合物；在治疗中使用这些化合物（例如哮喘或COPD）；以及使用这些化合物治疗患者的方法；其中R1 - R11如本文所定义。
• PRODRUGS OF GUANFACINE
  申请人：Whomsley Rhys

  公开号：US20110065796A1

  公开（公告）日：2011-03-17

  Prodrugs of guanfacine with amino acids or short peptides, pharmaceutical compositions containing such prodrugs and a method for providing therapeutic benefit in the treatment of ADHD/ODD (attention deficient hyperactivity disorder and oppositional defiance disorder) with guanfacine prodrugs are provided herein. Additionally, methods for minimizing or avoiding the adverse gastrointestinal side effects associated with guanfacine administration, as well as improving the pharmacokinetics of guanfacine are provided herein.

  本文提供了具有氨基酸或短肽的瓜那非辛前药、含有这种前药的药物组合物以及一种利用瓜那非辛前药在治疗注意力缺陷多动障碍/反抗性违抗障碍（ADHD/ODD）中提供治疗益处的方法。此外，本文还提供了减少或避免与瓜那非辛给药相关的不良胃肠道副作用的方法，以及改善瓜那非辛的药代动力学的方法。
• [EN] PROCESS FOR REMOVAL OF ACID GASES FROM A FLUID STREAM<br/>[FR] PROCÉDÉ D'ÉLIMINATION DE GAZ ACIDES CONTENUS DANS UN COURANT DE FLUIDE
  申请人：BASF SE

  公开号：WO2021047928A1

  公开（公告）日：2021-03-18

  A process for removing acid gases from a fluid stream, wherein the fluid stream is contacted with an absorbent to obtain a treated fluid stream and a laden absorbent, the absorbent comprising at least one diluent and a compound of the general formula (I) wherein R1 is C1-C3-alkyl; R2 is C1-C3-alkyl; R3 is selected from hydrogen and C1-C3-alkyl; R4 is selected from hydrogen and C1-C3-alkyl and n is an integer in the range of 1 to 4.

  一种从流体流中去除酸性气体的方法，其中将流体流与吸收剂接触以获得处理后的流体流和负载吸收剂，所述吸收剂包括至少一种稀释剂和一种具有通式（I）的化合物，其中R1为C1-C3烷基；R2为C1-C3烷基；R3选自氢和C1-C3烷基；R4选自氢和C1-C3烷基，n为1至4的整数。
• Isobaric Multiplex Reagents for Carbonyl Containing Compound High-Throughput Quantitative Analysis
  申请人：Wisconsin Alumni Research Foundation

  公开号：US20190225559A1

  公开（公告）日：2019-07-25

  The present invention provides a set of novel isobaric chemical tags, also referred herein as SUGAR (Isobaric Multiplex Reagents for Carbonyl Containing Compound). These labeling tags are compact and easy to synthesize at high yield and purity in just a few steps using commercially available starting materials. The tagging reagents of the present invention comprise: a) a reporter group, having at least one atom that is optionally isotopically labeled; b) a balancing group, also having at least one atom that is optionally isotopically labeled, and c) an aldehyde, ketone, or carboxylic acid reactive group. The multiplex SUGAR tags are able to react with an aldehyde, ketone, or carboxylic acid group of the molecule to be tagged, which offers the capability for labeling and quantitation of glycans, proteins/peptides, and fatty acids.

  本发明提供了一组新型等比化学标记，也称为SUGAR（含羰基的等比多重试剂）。这些标记标签紧凑，易于合成，使用商业可获得的起始材料，在几个步骤中高产量和纯度。本发明的标记试剂包括：a）报告者组，具有至少一个可选择同位素标记的原子；b）平衡组，也具有至少一个可选择同位素标记的原子；c）醛，酮或羧酸反应基团。多重SUGAR标记能够与待标记分子的醛，酮或羧酸基团发生反应，从而提供了对糖类，蛋白质/肽和脂肪酸进行标记和定量的能力。
• [EN] DOLASTATIN-15 DERIVATIVES IN COMBINATION WITH TAXANES<br/>[FR] DERIVES DE DOLASTATINE-15 EN ASSOCIATION AVEC DES TAXANES
  申请人：BASF AKTIENGESELLSCHAFT

  公开号：WO1998040092A1

  公开（公告）日：1998-09-17

  (EN) The present invention provides compositions and methods for the treatment of cancer in a subject wherein compounds of Formula (I) as defined herein in combination with paclitaxel, taxotere or modified taxane or taxoid analogs provide enhanced anticancer effects over the effects achieved with the individual compounds.(FR) La présente invention concerne des compositions et des procédés pour traiter le cancer chez un sujet, chez lequel des composés de la formule I sont définis en association avec du paclitaxel, du taxotere ou du taxane modifié ou des analogues de taxoïde. Ces composés améliorent l'effet anti-cancéreux par rapport aux effets obtenus lors de leur utilisation sans association.

  本发明提供了一种用于治疗患者癌症的组合物和方法，其中式（I）化合物与紫杉醇、紫杉醇衍生物或类似物联合使用，相比于单独使用这些化合物，具有更强的抗癌效果。