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

• ChemBase编号: 203228
• 分子式: C22H39N3O6
• 平均质量: 441.56156
• 单一同位素质量: 441.28388598
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H39N3O6/c1-8-14(4)17(24-21(30)31-22(5,6)7)19(27)25-11-9-15(10-12-25)18(26)23-16(13(2)3)20(28)29/h13-17H,8-12H2,1-7H3,(H,23,26)(H,24,30)(H,28,29)/t14?,16-,17-/m0/s1
• InChIKey: HTBVVKNIEQSHHZ-HGVHAKBWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259138
• PubChem CID: 16400611

理论计算性质

• Acid pKa: 3.8755312
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.680611
• LogD (pH = 7.4): -0.9161385
• Log P: 2.3099463
• 摩尔折射率: 115.2574 cm^3
• 极化性: 45.438362 Å^3
• 极化表面积: 125.04 Å^2
• 可自由旋转的化学键: 10
• 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