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

• ChemBase编号: 199446
• 分子式: C21H35N3O6S
• 平均质量: 457.5841
• 单一同位素质量: 457.22465686
• SMILES: N1(C(=O)C2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC2)[C@H](C(=O)O)CCC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H35N3O6S/c1-21(2,3)30-20(29)22-15(9-13-31-4)18(26)23-11-7-14(8-12-23)17(25)24-10-5-6-16(24)19(27)28/h14-16H,5-13H2,1-4H3,(H,22,29)(H,27,28)/t15-,16-/m0/s1
• InChIKey: ZHNWWKVVMJLGMQ-HOTGVXAUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255356
• PubChem CID: 16394709

理论计算性质

• Acid pKa: 3.7540243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7321641
• LogD (pH = 7.4): -2.2684293
• Log P: 1.0144812
• 摩尔折射率: 117.443 cm^3
• 极化性: 45.96053 Å^3
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 9
• 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