基本情報
- CAS
128901-55-3- 標準SMILES
COC(=O)[C@H](Cc1ccccc1)OP(=O)(O)[C@H](CC(C)C)N[C@@H](C)C(=O)NC(=O)[C@H](C)NC(=O)OCc1ccccc1- InChIKey
HLJZNCINMYDAOE-WIHVIGOGSA-N- 分子式
- C29H40N3O9P
- 平均分子量
- 605.6 g/mol
- 単同位体質量
- 605.25021686
概要
inhibitor of aspartyl proteinases designed to be structural mimic of the tetrahedral transition-state imtermediate encountered during aspartic proteinase catalysis
名称と識別子
- 優先名称
- Benzyloxycarbonylalanyl-alanyl-leucyl phosphinate-3-phenyllactic acid methyl ester
- IUPAC
- [(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-1-oxo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]butyl]phosphinic acid
- 英語名
- benzyloxycarbonylalanyl-alanyl-leucyl phosphinate-3-phenyllactic acid methyl ester
- 分子式
- C29H40N3O9P
- 分子量
- 605.62
名称と別名
Cbzaal(P)(O)fome128901-55-3Benzyloxycarbonylalanyl-alanyl-leucyl phosphinate-3-phenyllactic acid methyl esterCbz-ala-ala-leu(P)-(O)-phe-omeRefChem:118971[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-1-oxo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]butyl]phosphinic acidDTXSID80926234(4S,7R,9S)-4-Benzyl-N-{N-[(benzyloxy)(hydroxy)methylidene]-L-alanyl}-6-hydroxy-9-methyl-7-(2-methylpropyl)-3,6-dioxo-2,5-dioxa-8-aza-6lambda~5~-phosphadecan-10-imidic acid(R-(R*,S*))-N-((Phenylmethoxy)carbonyl)-L-alanyl-N-(1-(hydroxy(2-methoxy-2-oxo-1-(phenylmethyl)ethoxy)phosphinyl)-3-methylbutyl)-L-alaninamide4-Benzyl-N-{N-[(benzyloxy)(hydroxy)methylidene]alanyl}-6-hydroxy-9-methyl-7-(2-methylpropyl)-3,6-dioxo-2,5-dioxa-8-aza-6lambda~5~-phosphadecan-10-imidic acidL-Alaninamide, N-((phenylmethoxy)carbonyl)-L-alanyl-N-(1-(hydroxy(2-methoxy-2-oxo-1-(phenylmethyl)ethoxy)phosphinyl)-3-methylbutyl)-, (R-(R*,S*))-L-Alaninamide, N-[(phenylmethoxy)carbonyl]-L-alanyl-N-[(1R)-1-[hydroxy[(1S)-2-methoxy-2-oxo-1-(phenylmethyl)ethoxy]phosphinyl]-3-methylbutyl]- (9CI)
物性
構造計算による物性
- XLogP
- 1.2
- 極性表面積
- 169 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 10
- 回転可能結合数
- 17
- 重原子数
- 42
- 形式電荷
- 0
- 複雑度
- 935
物理化学的性質
- 比重(密度)
- 1.24 · 1.240±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 2.58 · 2.58±0.10(Predicted)
化学と産業
サプライヤー1 社
CHEMICAL LAND21[email protected]
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