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

• ChemBase编号: 206826
• 分子式: C20H34N4O7
• 平均质量: 442.50656
• 单一同位素质量: 442.24274945
• SMILES: C(=O)(N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N1CCC(CC1)C(=O)NCC(=O)NCC(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C20H34N4O7/c1-12(2)16(23-19(30)31-20(3,4)5)18(29)24-8-6-13(7-9-24)17(28)22-10-14(25)21-11-15(26)27/h12-13,16H,6-11H2,1-5H3,(H,21,25)(H,22,28)(H,23,30)(H,26,27)/t16-/m0/s1
• InChIKey: WQGXQYKZNLCOCC-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262736
• PubChem CID: 16401701

理论计算性质

• Acid pKa: 3.6248307
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.5675735
• LogD (pH = 7.4): -4.0303826
• Log P: -0.696165
• 摩尔折射率: 109.9704 cm^3
• 极化性: 43.075493 Å^3
• 极化表面积: 154.14 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds