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

• ChemBase编号: 213299
• 分子式: C21H37N3O6
• 平均质量: 427.53498
• 单一同位素质量: 427.26823592
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@H](NC(=O)OC(C)(C)C)C)CC1)[C@@H](C(=O)O)C(C)C
• 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(C)C)C
• InChI: InChI=1S/C21H37N3O6/c1-12(2)16(19(27)28)24-18(26)15-9-7-14(8-10-15)11-22-17(25)13(3)23-20(29)30-21(4,5)6/h12-16H,7-11H2,1-6H3,(H,22,25)(H,23,29)(H,24,26)(H,27,28)/t13-,14-,15-,16-/m1/s1
• InChIKey: ZOEKMFSWKCMZIG-KLHDSHLOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269209
• PubChem CID: 7095716

理论计算性质

• Acid pKa: 4.184742
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.68492883
• LogD (pH = 7.4): -1.025696
• Log P: 2.0181236
• 摩尔折射率: 110.3671 cm^3
• 极化性: 43.608368 Å^3
• 极化表面积: 133.83 Å^2
• 可自由旋转的化学键: 10
• 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