N-(2-acetamido-2,3-dideoxyglucopyranos-3-yl)glycyl-alanyl-isoglutamine methyl ester

HCID 147137CAS 107910-43-0

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)CN[C@@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O
InChIKey: GGNLKZKIBWFDJT-OZOZQFGVSA-N
分子式: C19H33N5O10
平均分子量: 491.5 g/mol
単同位体質量: 491.22274226

概要

structure given in first source

名称と識別子

優先名称: N-(2-acetamido-2,3-dideoxyglucopyranos-3-yl)glycyl-alanyl-isoglutamine methyl ester
IUPAC: methyl (4S)-4-[[(2S)-2-[[2-[[(3R,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]acetyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
英語名: methyl (4S)-4-[[(2S)-2-[[2-[[(3R,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6 -(hydroxymethyl)oxan-4-yl]amino]acetyl]amino]propanoyl]amino]-4-carbam oyl-butanoate
分子式: C19H33N5O10
分子量: 491.49

名称と別名

107910-43-0N-(2-Acetamido-2,3-dideoxyglucopyranos-3-yl)glycyl-alanyl-isoglutamine methyl esterRefChem:161628Adggaimmethyl (4S)-4-[[(2S)-2-[[2-[[(3R,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]acetyl]amino]propanoyl]amino]-5-amino-5-oxopentanoateDTXSID90910583methyl (4S)-4-[[(2S)-2-[[2-[[(3R,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6 -(hydroxymethyl)oxan-4-yl]ami2,3-Dideoxy-2-[(1-hydroxyethylidene)amino]-3-[(2-hydroxy-2-{[(2S)-1-hydroxy-1-{[(2S)-1-hydroxy-1-imino-5-methoxy-5-oxopentan-2-yl]imino}propan-2-yl]imino}ethyl)amino]-D-allopyranose2,3-Dideoxy-2-[(1-hydroxyethylidene)amino]-3-{[2-hydroxy-2-({1-hydroxy-1-[(1-hydroxy-1-imino-5-methoxy-5-oxopentan-2-yl)imino]propan-2-yl}imino)ethyl]amino}hexopyranoseD-α-Glutamine, N2-[N-(N-acetyl-3-amino-3-deoxynormuramoyl)-L-alanyl]-, methyl ester (9CI)methyl (4S)-4-[[(2S)-2-[[2-[[(3R,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6 -(hydroxymethyl)oxan-4-yl]amino]acetyl]amino]propanoyl]amino]-4-carbam oyl-butanoate

データベース識別子

CAS: 107910-43-0
PubChem CID: 147137
DTXSID: DTXSID90910583

物性

構造計算による物性

XLogP: -4.1
極性表面積: 239 Å²
水素結合供与体数: 8
水素結合受容体数: 11
回転可能結合数: 13
重原子数: 34
形式電荷: 0
複雑度: 751

物理化学的性質

沸点: 994.017 · 994.017±65.00 °C(Press: 760.00 Torr)(predicted)
比重(密度): 1.346 · 1.346±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
酸解離定数(Pka): 13.428 · 13.428±0.20(predicted)

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