(2S)-2-[(2S)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)-4-methylpentanamido]-3-methylbutanoic acid

• ChemBase编号: 213727
• 分子式: C28H43N3O6
• 平均质量: 517.65752
• 单一同位素质量: 517.31518611
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(C)C)(CC1)c1ccccc1)OC(C)(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C28H43N3O6/c1-18(2)17-21(23(32)30-22(19(3)4)24(33)34)29-25(35)28(20-11-9-8-10-12-20)13-15-31(16-14-28)26(36)37-27(5,6)7/h8-12,18-19,21-22H,13-17H2,1-7H3,(H,29,35)(H,30,32)(H,33,34)/t21-,22-/m0/s1
• InChIKey: YPFWGPLAAOKCQT-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)-4-methylpentanamido]-3-methylbutanoic acid
• IUPAC传统名: (2S)-2-[(2S)-2-{[1-(tert-butoxycarbonyl)-4-phenylpiperidin-4-yl]formamido}-4-methylpentanamido]-3-methylbutanoic acid

登记号

• PubChem SID: 164269637
• PubChem CID: 16405192

理论计算性质

• Acid pKa: 3.908525
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.32433
• LogD (pH = 7.4): 0.71264243
• Log P: 3.9218109
• 摩尔折射率: 139.9304 cm^3
• 极化性: 54.976753 Å^3
• 极化表面积: 125.04 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds