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

• ChemBase编号: 212772
• 分子式: C24H41N3O8
• 平均质量: 499.59764
• 单一同位素质量: 499.28936529
• SMILES: C(=O)(N[C@H](C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)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)CCC(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C24H41N3O8/c1-14(2)12-18(27-23(34)35-24(3,4)5)21(31)25-13-15-6-8-16(9-7-15)20(30)26-17(22(32)33)10-11-19(28)29/h14-18H,6-13H2,1-5H3,(H,25,31)(H,26,30)(H,27,34)(H,28,29)(H,32,33)/t15-,16-,17-,18-/m0/s1
• InChIKey: KHXQTAFQKZOZIF-XSLAGTTESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268682
• PubChem CID: 16404650

理论计算性质

• Acid pKa: 3.6700485
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -0.876616
• LogD (pH = 7.4): -4.170344
• Log P: 2.0315878
• 摩尔折射率: 125.8355 cm^3
• 极化性: 49.716812 Å^3
• 极化表面积: 171.13 Å^2
• 可自由旋转的化学键: 14
• 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