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

• ChemBase编号: 211551
• 分子式: C23H41N3O7
• 平均质量: 471.58754
• 单一同位素质量: 471.29445067
• 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(CC)C)CC1
• Canonical SMILES: CCC([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)C
• InChI: InChI=1S/C23H41N3O7/c1-7-13(2)17(26-22(32)33-23(4,5)6)20(29)24-12-15-8-10-16(11-9-15)19(28)25-18(14(3)27)21(30)31/h13-18,27H,7-12H2,1-6H3,(H,24,29)(H,25,28)(H,26,32)(H,30,31)/t13?,14?,15-,16-,17-,18-/m0/s1
• InChIKey: LIGPOFQPSUGLLW-GNEWDUKKSA-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-methylpentanamido]methyl}cyclohexyl]formamido}butanoic acid
• IUPAC传统名: (2S)-3-hydroxy-2-{[(1r,4r)-4-{[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanamido]methyl}cyclohexyl]formamido}butanoic acid

登记号

• PubChem SID: 164267461
• PubChem CID: 16403933

理论计算性质

• Acid pKa: 3.94849
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 0.27332112
• LogD (pH = 7.4): -1.3555319
• Log P: 1.8323573
• 摩尔折射率: 120.9306 cm^3
• 极化性: 47.93139 Å^3
• 极化表面积: 154.06 Å^2
• 可自由旋转的化学键: 12
• 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