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tert-butyl (3R,αS)-3-[N-benzyl-N-(α-methylbenzyl)-amino]-3-(4'-methoxyphenyl)propanoate | 951174-19-9

中文名称
——
中文别名
——
英文名称
tert-butyl (3R,αS)-3-[N-benzyl-N-(α-methylbenzyl)-amino]-3-(4'-methoxyphenyl)propanoate
英文别名
tert-butyl (3R,αS)-3-(N-benzyl-N-α-methylbenzylamino)-3-(4-methoxyphenyl)propanoate;tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate
tert-butyl (3R,αS)-3-[N-benzyl-N-(α-methylbenzyl)-amino]-3-(4'-methoxyphenyl)propanoate化学式
CAS
951174-19-9
化学式
C29H35NO3
mdl
——
分子量
445.602
InChiKey
QBRPXIVHPSDUNG-WXVAWEFUSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 沸点:
    531.3±50.0 °C(Predicted)
  • 密度:
    1.081±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    6
  • 重原子数:
    33
  • 可旋转键数:
    11
  • 环数:
    3.0
  • sp3杂化的碳原子比例:
    0.34
  • 拓扑面积:
    38.8
  • 氢给体数:
    0
  • 氢受体数:
    4

上下游信息

  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

点击查看最新优质反应信息

文献信息

  • Synthesis, in Vitro and in Vivo Biological Evaluation, Docking Studies, and Structure−Activity Relationship (SAR) Discussion of Dipeptidyl Boronic Acid Proteasome Inhibitors Composed of β-Amino Acids
    作者:Yongqiang Zhu、Xinrong Zhu、Gang Wu、Yuheng Ma、Yuejie Li、Xin Zhao、Yunxia Yuan、Jie Yang、Sen Yu、Feng Shao、Runtao Li、Yanrong Ke、Aijun Lu、Zhenming Liu、Liangren Zhang
    DOI:10.1021/jm901407s
    日期:2010.3.11
    A series of novel dipeptidyl boronic acid proteasome inhibitors composed of beta-amino acids were synthesized, in vitro and in vivo biologically evaluated, and theoretically modeled for the first time. From the screened racemic compounds in enzyme, 4i wits the most active. The IC50 value of its pure enantiomer 4q was 9.6 nM, 36-fold more active than its isomer 4p and as active its the marketed bortezomib in inhibiting human 20S proteasome. This candidate also showed good activities with IC50 values nearly less than 5 mu M against several human solid and hematologic tumor cell lines. Safety evaluation in vivo with zebrafish and Sprague-Dawley (SD) rats showed that the candidate 4q was less toxic than bortezomib. Pharmacokinetic profiles suggested candidate 4q showed a more plasma exposure and longer half-life than bortezomib. Docking results indicated that 4q nearly interacted with 20S proteasome in it similar way as bortezomib.
  • Asymmetric synthesis of syn- and anti-α-deuterio-β3-phenylalanine derivatives
    作者:Stephen G. Davies、Emma M. Foster、Catherine R. McIntosh、Paul M. Roberts、Timothy E. Rosser、Andrew D. Smith、James E. Thomson
    DOI:10.1016/j.tetasy.2011.06.008
    日期:2011.5
    The conjugate addition of lithium (S)-N-benzyl-N-(alpha-methylbenzyl)amide to a range of aryl substituted tert-butyl cinnamate esters followed by reaction of the resultant lithium beta-amino enolates with D2O provides access to anti configured alpha-deuterio-beta-aminocinnamate esters in high dr. The corresponding syn configured diastereoisomers were also obtained with high diastereoselectivity via the conjugate addition of lithium (5)-N-benzyl-N-(alpha-methylbenzyl)amide to a range of tert-butyl alpha-deuteriocinnamate esters followed by reaction of the resultant lithium beta-amino enolates with 2-pyridone. After deprotection both the syn- and anti-diastereoisomers of the corresponding alpha-deuterio-beta(3)-amino acids can be isolated in high dr. (C) 2011 Elsevier Ltd. All rights reserved.
  • Parallel synthesis of homochiral β-amino acids
    作者:Stephen G. Davies、Andrew W. Mulvaney、Angela J. Russell、Andrew D. Smith
    DOI:10.1016/j.tetasy.2007.06.008
    日期:2007.7
    array of 30 β-amino acids of high enantiomeric purity using the conjugate addition of homochiral lithium N-benzyl-N-(α-methylbenzyl)amide as the key step is accomplished. The experimental simplicity and highly practical nature of the protocol is demonstrated by the efficient parallel conversion of 15 α,β-unsaturated esters to both enantiomeric series of the corresponding β-amino acids in high overall
    使用高手性锂N-苄基-N-(α-甲基苄基)酰胺的共轭加成,完成了对映体纯度高的30个β-氨基酸阵列的平行不对称合成。该协议的实验简单性和高度实用性通过高15种α,β-不饱和酯的高效平行转化为相应β-氨基酸的对映体系列以高总收率和选择性进行了证明,且每个步骤的纯化步骤最少反应方案。
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