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

• ChemBase编号: 213189
• 分子式: C22H39N3O7
• 平均质量: 457.56096
• 单一同位素质量: 457.2788006
• 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)C(C)C)CC1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)C(O)C)C(C)C
• InChI: InChI=1S/C22H39N3O7/c1-12(2)16(25-21(31)32-22(4,5)6)19(28)23-11-14-7-9-15(10-8-14)18(27)24-17(13(3)26)20(29)30/h12-17,26H,7-11H2,1-6H3,(H,23,28)(H,24,27)(H,25,31)(H,29,30)/t13?,14-,15-,16-,17-/m0/s1
• InChIKey: BFFAQLJHVQCQBQ-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}-3-methylbutanamido]methyl}cyclohexyl]formamido}butanoic acid
• IUPAC传统名: (2S)-3-hydroxy-2-{[(1r,4r)-4-{[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanamido]methyl}cyclohexyl]formamido}butanoic acid

登记号

• PubChem SID: 164269099
• PubChem CID: 16404907

理论计算性质

• Acid pKa: 3.94849
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -0.17124756
• LogD (pH = 7.4): -1.8001006
• Log P: 1.3877885
• 摩尔折射率: 116.3296 cm^3
• 极化性: 46.103214 Å^3
• 极化表面积: 154.06 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: Rare Derivatives of Natural Compounds