基本情報
- CAS
130378-94-8- 標準SMILES
COC(=O)[C@](C)(CC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N(C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)C(C)C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C- InChIKey
NMDCFIUFBQNWOC-WBTSDLPUSA-N- 分子式
- C74H133N15O18
- 平均分子量
- 1,520.9 g/mol
- 単同位体質量
- 1,519.99530245
名称と識別子
- 優先名称
- N-tert-Butyloxycarbonyl-valyl-alanyl-leucyl-aminoisobutyryl-valyl-alanyl-leucyl(valyl-alanyl-leucyl-aminoisobutyryl)(2) methyl ester
- IUPAC
- methyl (2S,5S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2,7-dimethyl-5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-4-oxooctanoate
- 英語名
- N-tert-butyloxycarbonyl-valyl-alanyl-leucyl-aminoisobutyryl-valyl-alanyl-leucyl(valyl-alanyl-leucyl-aminoisobutyryl)(2) methyl ester
- 分子式
- C74H133N15O18
- 分子量
- 1520.94
名称と別名
Boc-vala methyl ester130378-94-8N-tert-Butyloxycarbonyl-valyl-alanyl-leucyl-aminoisobutyryl-valyl-alanyl-leucyl(valyl-alanyl-leucyl-aminoisobutyryl)(2) methyl esterDTXSID80156498Boc-val-ala-leu-aib-val-ala-leu-(val-ala-leu-aib)(2) methyl esterRefChem:164251DTXCID70789892-Methylalanyl-L-valyl-L-alanyl-L-leucyl-L-valyl-L-alanyl-N-[(2S,5S)-5-{[N-(tert-butoxycarbonyl)-L-valyl-L-alanyl]amino}-1-methoxy-2,7-dimethyl-1,4-dioxooctan-2-yl]-N-{(2S)-4-methyl-2-[(2-methylalanyl-L-valyl-L-alanyl)amino]pentanoyl}-L-leucinamideAlanine, N-((1,1-dimethylethoxy)carbonyl)-L-valyl-L-alanyl-L-leucyl-2-methylalanyl-L-valyl-L-alanyl-L-leucyl-L-valyl-L-alanyl-L-leucyl-2-methylalanyl-L-valyl-L-alanyl-L-leucyl-2-methyl-, methyl esterAlanine, N-[(1,1-dimethylethoxy)carbonyl]-L-valyl-L-alanyl-L-leucyl-2-methylalanyl-L-valyl-L-alanyl-L-leucyl-L-valyl-L-alanyl-L-leucyl-2-methylalanyl-L-valyl-L-alanyl-L-leucyl-2-methyl-, methyl ester (9CI)
物性
構造計算による物性
- XLogP
- 6.2
- 極性表面積
- 491 Ų
- 水素結合供与体数
- 14
- 水素結合受容体数
- 20
- 回転可能結合数
- 45
- 重原子数
- 107
- 形式電荷
- 0
- 複雑度
- 3,120
物理化学的性質
- 沸点
- 1567.291 · 1567.291±65.00 °C(Press: 760.00 Torr)(predicted)
- 比重(密度)
- 1.121 · 1.121±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 酸解離定数(Pka)
- 11.26 · 11.260±0.46(predicted)
関連反応
0 件
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