2-(1-{1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}-N-methylformamido)acetic acid

• ChemBase编号: 202899
• 分子式: C23H33N3O6
• 平均质量: 447.52462
• 单一同位素质量: 447.23693579
• SMILES: C(=O)(N1CCC(C(=O)N(CC(=O)O)C)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: CN(C(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C23H33N3O6/c1-23(2,3)32-22(31)24-18(14-16-8-6-5-7-9-16)21(30)26-12-10-17(11-13-26)20(29)25(4)15-19(27)28/h5-9,17-18H,10-15H2,1-4H3,(H,24,31)(H,27,28)/t18-/m0/s1
• InChIKey: WILUEUUXPVZPOG-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}-N-methylformamido)acetic acid
• IUPAC传统名: (1-{1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoyl]piperidin-4-yl}-N-methylformamido)acetic acid

登记号

• PubChem SID: 164258809
• PubChem CID: 16400423

理论计算性质

• Acid pKa: 3.7801566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31975272
• LogD (pH = 7.4): -1.8697647
• Log P: 1.4016254
• 摩尔折射率: 117.687 cm^3
• 极化性: 45.808666 Å^3
• 极化表面积: 116.25 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