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

• ChemBase编号: 214242
• 分子式: C23H40N4O7
• 平均质量: 484.5863
• 单一同位素质量: 484.28969964
• SMILES: C(=O)(N[C@@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)N[C@@H](CC(=O)N)C(=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)CC(=O)N)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C23H40N4O7/c1-13(2)10-16(27-22(33)34-23(3,4)5)20(30)25-12-14-6-8-15(9-7-14)19(29)26-17(21(31)32)11-18(24)28/h13-17H,6-12H2,1-5H3,(H2,24,28)(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t14-,15-,16-,17+/m1/s1
• InChIKey: ODSSGDXDVMWCPA-VQHPVUNQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270152
• PubChem CID: 16405312

理论计算性质

• Acid pKa: 3.881571
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -0.6875085
• LogD (pH = 7.4): -2.287046
• Log P: 0.93598396
• 摩尔折射率: 122.9027 cm^3
• 极化性: 48.5505 Å^3
• 极化表面积: 176.92 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