(2S)-1-{1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 201052
• 分子式: C22H37N3O6
• 平均质量: 439.54568
• 单一同位素质量: 439.26823592
• SMILES: N1(C(=O)C2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)CC2)[C@H](C(=O)O)CCC1
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H37N3O6/c1-14(2)13-16(23-21(30)31-22(3,4)5)19(27)24-11-8-15(9-12-24)18(26)25-10-6-7-17(25)20(28)29/h14-17H,6-13H2,1-5H3,(H,23,30)(H,28,29)/t16-,17-/m0/s1
• InChIKey: AAMNUUFZBKJWJD-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-{1-[(2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164256962
• PubChem CID: 16394711

理论计算性质

• Acid pKa: 3.7540245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1294823
• LogD (pH = 7.4): -1.6657474
• Log P: 1.617163
• 摩尔折射率: 114.0279 cm^3
• 极化性: 44.72463 Å^3
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 8
• 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