(2S)-2-{[1-(2-{[(tert-butoxy)carbonyl]amino}acetyl)piperidin-4-yl]formamido}-3-phenylpropanoic acid

• ChemBase编号: 203809
• 分子式: C22H31N3O6
• 平均质量: 433.49804
• 单一同位素质量: 433.22128573
• SMILES: N1(C(=O)CNC(=O)OC(C)(C)C)CCC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CNC(=O)OC(C)(C)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C22H31N3O6/c1-22(2,3)31-21(30)23-14-18(26)25-11-9-16(10-12-25)19(27)24-17(20(28)29)13-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,23,30)(H,24,27)(H,28,29)/t17-/m0/s1
• InChIKey: PCWDGKGMAKWHNZ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[1-(2-{[(tert-butoxy)carbonyl]amino}acetyl)piperidin-4-yl]formamido}-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-[(1-{2-[(tert-butoxycarbonyl)amino]acetyl}piperidin-4-yl)formamido]-3-phenylpropanoic acid

登记号

• PubChem SID: 164259719
• PubChem CID: 16400944

理论计算性质

• Acid pKa: 3.8605192
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.46583343
• LogD (pH = 7.4): -2.0555978
• Log P: 1.1779493
• 摩尔折射率: 112.7903 cm^3
• 极化性: 43.97736 Å^3
• 极化表面积: 125.04 Å^2
• 可自由旋转的化学键: 9
• 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