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

• ChemBase编号: 212501
• 分子式: C24H43N3O6
• 平均质量: 469.61472
• 单一同位素质量: 469.31518611
• 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(C)C)OC(C)(C)C
• Canonical SMILES: CC(C[C@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C24H43N3O6/c1-14(2)12-18(22(30)31)26-20(28)17-10-8-16(9-11-17)13-25-21(29)19(15(3)4)27-23(32)33-24(5,6)7/h14-19H,8-13H2,1-7H3,(H,25,29)(H,26,28)(H,27,32)(H,30,31)/t16-,17-,18-,19+/m1/s1
• InChIKey: AWHFYSBANOKGMC-MKXGPGLRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268411
• PubChem CID: 16404496

理论计算性质

• 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
• Acid pKa: 4.2369833
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.9884584
• LogD (pH = 7.4): 0.2642603
• Log P: 3.2722337
• 摩尔折射率: 124.0407 cm^3
• 极化性: 49.10155 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds