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

• ChemBase编号: 214724
• 分子式: C24H43N3O6
• 平均质量: 469.61472
• 单一同位素质量: 469.31518611
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@H](NC(=O)OC(C)(C)C)CC(C)C)CC1)[C@H](C(=O)O)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)C(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C24H43N3O6/c1-14(2)12-18(26-23(32)33-24(5,6)7)21(29)25-13-16-8-10-17(11-9-16)20(28)27-19(15(3)4)22(30)31/h14-19H,8-13H2,1-7H3,(H,25,29)(H,26,32)(H,27,28)(H,30,31)/t16-,17-,18-,19+/m1/s1
• InChIKey: HVAOJBHJPLHDQB-MKXGPGLRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270634
• PubChem CID: 16405424

理论计算性质

• Acid pKa: 4.184742
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.939039
• LogD (pH = 7.4): 0.22841413
• Log P: 3.2722337
• 摩尔折射率: 124.0407 cm^3
• 极化性: 49.10155 Å^3
• 极化表面积: 133.83 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: Derivatives & analogs of Natural Compounds