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

• ChemBase编号: 203042
• 分子式: C20H35N3O6
• 平均质量: 413.5084
• 单一同位素质量: 413.25258586
• SMILES: C(=O)(N1CCC(C(=O)N(CC(=O)O)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N(CC(=O)O)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C20H35N3O6/c1-13(2)11-15(21-19(28)29-20(3,4)5)18(27)23-9-7-14(8-10-23)17(26)22(6)12-16(24)25/h13-15H,7-12H2,1-6H3,(H,21,28)(H,24,25)/t15-/m0/s1
• InChIKey: JJMMMYHFAVKQTR-HNNXBMFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258952
• PubChem CID: 7091335

理论计算性质

• Acid pKa: 3.7801569
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.72196895
• LogD (pH = 7.4): -2.2719808
• Log P: 0.9994092
• 摩尔折射率: 106.7416 cm^3
• 极化性: 41.779587 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