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

• ChemBase编号: 213049
• 分子式: C28H43N3O6
• 平均质量: 517.65752
• 单一同位素质量: 517.31518611
• SMILES: C(=O)(C1(CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(CC)C
• Canonical SMILES: CCC([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/c1-8-19(4)22(23(32)29-21(18(2)3)24(33)34)30-25(35)28(20-12-10-9-11-13-20)14-16-31(17-15-28)26(36)37-27(5,6)7/h9-13,18-19,21-22H,8,14-17H2,1-7H3,(H,29,32)(H,30,35)(H,33,34)/t19?,21-,22-/m0/s1
• InChIKey: CHNINZUPRUGESY-GFUWAVFVSA-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)-3-methylpentanamido]-3-methylbutanoic acid
• IUPAC传统名: (2S)-2-[(2S)-2-{[1-(tert-butoxycarbonyl)-4-phenylpiperidin-4-yl]formamido}-3-methylpentanamido]-3-methylbutanoic acid

登记号

• PubChem SID: 164268959
• PubChem CID: 16404822

理论计算性质

• Acid pKa: 3.9085262
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4022837
• LogD (pH = 7.4): 0.790596
• Log P: 3.9997647
• 摩尔折射率: 139.8534 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