(2S)-1-{1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 203196
• 分子式: C21H35N3O6
• 平均质量: 425.5191
• 单一同位素质量: 425.25258586
• SMILES: N1(C(=O)C2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC2)[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
• InChI: InChI=1S/C21H35N3O6/c1-13(2)16(22-20(29)30-21(3,4)5)18(26)23-11-8-14(9-12-23)17(25)24-10-6-7-15(24)19(27)28/h13-16H,6-12H2,1-5H3,(H,22,29)(H,27,28)/t15-,16-/m0/s1
• InChIKey: MJHRPAQWCSJRNN-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-{1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164259106
• PubChem CID: 11875725

理论计算性质

• Acid pKa: 3.7540243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49609724
• LogD (pH = 7.4): -2.0323622
• Log P: 1.250548
• 摩尔折射率: 109.3499 cm^3
• 极化性: 42.895878 Å^3
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 7
• 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