(2S)-3-hydroxy-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanoic acid

• ChemBase编号: 213840
• 分子式: C22H39N3O7S
• 平均质量: 489.62596
• 单一同位素质量: 489.2508716
• SMILES: N([C@H](C(=O)O)C(O)C)C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)C(O)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H39N3O7S/c1-13(26)17(20(29)30)25-18(27)15-8-6-14(7-9-15)12-23-19(28)16(10-11-33-5)24-21(31)32-22(2,3)4/h13-17,26H,6-12H2,1-5H3,(H,23,28)(H,24,31)(H,25,27)(H,29,30)/t13?,14-,15-,16-,17-/m0/s1
• InChIKey: RZCZBMXJNMINTF-QKSACFKYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-hydroxy-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanoic acid
• IUPAC传统名: (2S)-3-hydroxy-2-{[(1r,4r)-4-{[(2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanoic acid

登记号

• PubChem SID: 164269750
• PubChem CID: 16405216

理论计算性质

• Acid pKa: 3.94849
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -0.4073144
• LogD (pH = 7.4): -2.0361674
• Log P: 1.1517217
• 摩尔折射率: 124.4227 cm^3
• 极化性: 49.167736 Å^3
• 极化表面积: 154.06 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds