(2S)-2-{[(1r,4r)-4-{[(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanamido]methyl}cyclohexyl]formamido}propanoic acid

• ChemBase编号: 213947
• 分子式: C22H39N3O6
• 平均质量: 441.56156
• 单一同位素质量: 441.28388598
• SMILES: C(=O)(N[C@@H](C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)C)CC1)CC(C)C)OC(C)(C)C
• Canonical SMILES: CC(C[C@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H39N3O6/c1-13(2)11-17(25-21(30)31-22(4,5)6)19(27)23-12-15-7-9-16(10-8-15)18(26)24-14(3)20(28)29/h13-17H,7-12H2,1-6H3,(H,23,27)(H,24,26)(H,25,30)(H,28,29)/t14-,15-,16-,17+/m0/s1
• InChIKey: OBTZKGKFJMXNSU-LUKYLMHMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(1r,4r)-4-{[(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanamido]methyl}cyclohexyl]formamido}propanoic acid
• IUPAC传统名: (2S)-2-{[(1r,4r)-4-{[(2R)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanamido]methyl}cyclohexyl]formamido}propanoic acid

登记号

• PubChem SID: 164269857
• PubChem CID: 16405235

理论计算性质

• Acid pKa: 4.076011
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.9480638
• LogD (pH = 7.4): -0.7291368
• Log P: 2.3847384
• 摩尔折射率: 115.0451 cm^3
• 极化性: 45.438362 Å^3
• 极化表面积: 133.83 Å^2
• 可自由旋转的化学键: 11
• 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