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

• ChemBase编号: 215194
• 分子式: C31H41N3O6
• 平均质量: 551.67374
• 单一同位素质量: 551.29953605
• SMILES: C(=O)(C1(CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1)N[C@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)N[C@H](c1ccccc1)C(=O)O)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C31H41N3O6/c1-6-21(2)24(26(35)32-25(27(36)37)22-13-9-7-10-14-22)33-28(38)31(23-15-11-8-12-16-23)17-19-34(20-18-31)29(39)40-30(3,4)5/h7-16,21,24-25H,6,17-20H2,1-5H3,(H,32,35)(H,33,38)(H,36,37)/t21?,24-,25+/m0/s1
• InChIKey: RJZDRVVVKUSABJ-DYCCLRLQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271104
• PubChem CID: 16405817

理论计算性质

• Acid pKa: 3.7617655
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7408
• LogD (pH = 7.4): 1.2004046
• Log P: 4.4799347
• 摩尔折射率: 150.7218 cm^3
• 极化性: 59.02457 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