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

• ChemBase编号: 199105
• 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)NCC(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)NCC(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C19H33N3O6/c1-12(2)10-14(21-18(27)28-19(3,4)5)17(26)22-8-6-13(7-9-22)16(25)20-11-15(23)24/h12-14H,6-11H2,1-5H3,(H,20,25)(H,21,27)(H,23,24)/t14-/m0/s1
• InChIKey: FREXSNUSNHANHJ-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255015
• PubChem CID: 7086523

理论计算性质

• Acid pKa: 3.6973376
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0256573
• LogD (pH = 7.4): -2.5308156
• Log P: 0.7757332
• 摩尔折射率: 101.8449 cm^3
• 极化性: 39.95216 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