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

• ChemBase编号: 203751
• 分子式: C23H41N3O6
• 平均质量: 455.58814
• 单一同位素质量: 455.29953605
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CC(C)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[C@H](C(=O)O)CC(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C23H41N3O6/c1-14(2)12-17(25-22(31)32-23(5,6)7)20(28)26-10-8-16(9-11-26)19(27)24-18(21(29)30)13-15(3)4/h14-18H,8-13H2,1-7H3,(H,24,27)(H,25,31)(H,29,30)/t17-,18-/m0/s1
• InChIKey: JYQJLYCVWGHDJO-ROUUACIJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259661
• PubChem CID: 16400910

理论计算性质

• Acid pKa: 3.940577
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0319767
• LogD (pH = 7.4): -0.5935593
• Log P: 2.5986075
• 摩尔折射率: 120.0124 cm^3
• 极化性: 47.26946 Å^3
• 极化表面积: 125.04 Å^2
• 可自由旋转的化学键: 11
• 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