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

• ChemBase编号: 203779
• 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)CC(C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H39N3O6/c1-13(2)12-16(20(28)29)23-18(26)15-8-10-25(11-9-15)19(27)17(14(3)4)24-21(30)31-22(5,6)7/h13-17H,8-12H2,1-7H3,(H,23,26)(H,24,30)(H,28,29)/t16-,17-/m0/s1
• InChIKey: HUIMUGVASZIPBT-IRXDYDNUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259689
• PubChem CID: 16400927

理论计算性质

• Acid pKa: 3.940577
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.66536176
• LogD (pH = 7.4): -0.9601744
• Log P: 2.2319927
• 摩尔折射率: 115.3344 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