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

• ChemBase编号: 213457
• 分子式: C25H45N3O6
• 平均质量: 483.6413
• 单一同位素质量: 483.33083618
• SMILES: C(=O)(N[C@H](C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC1)C(CC)C)OC(C)(C)C
• Canonical SMILES: CCC([C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C25H45N3O6/c1-8-16(4)20(28-24(33)34-25(5,6)7)22(30)26-14-17-9-11-18(12-10-17)21(29)27-19(23(31)32)13-15(2)3/h15-20H,8-14H2,1-7H3,(H,26,30)(H,27,29)(H,28,33)(H,31,32)/t16?,17-,18-,19-,20-/m0/s1
• InChIKey: WXIMULDBFITBTF-SAADTMEZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269367
• PubChem CID: 16405056

理论计算性质

• Acid pKa: 4.2369833
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.433027
• LogD (pH = 7.4): 0.708829
• Log P: 3.7168024
• 摩尔折射率: 128.6417 cm^3
• 极化性: 50.93455 Å^3
• 极化表面积: 133.83 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