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

• ChemBase编号: 203928
• 分子式: C19H33N3O6
• 平均质量: 399.48182
• 单一同位素质量: 399.23693579
• SMILES: C(=O)(N1CCC(C(=O)N(CC(=O)O)C)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N1CCC(CC1)C(=O)N(CC(=O)O)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C19H33N3O6/c1-12(2)15(20-18(27)28-19(3,4)5)17(26)22-9-7-13(8-10-22)16(25)21(6)11-14(23)24/h12-13,15H,7-11H2,1-6H3,(H,20,27)(H,23,24)/t15-/m0/s1
• InChIKey: VWDHVZBNVBDTKU-HNNXBMFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259838
• PubChem CID: 7091623

理论计算性质

• Acid pKa: 3.7801566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0885838
• LogD (pH = 7.4): -2.6385958
• Log P: 0.63279426
• 摩尔折射率: 102.0636 cm^3
• 极化性: 39.95216 Å^3
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 8
• 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