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

• ChemBase编号: 203099
• 分子式: C20H35N3O6S
• 平均质量: 445.5734
• 单一同位素质量: 445.22465686
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CSC)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H35N3O6S/c1-12(2)15(22-19(28)29-20(3,4)5)17(25)23-9-7-13(8-10-23)16(24)21-14(11-30-6)18(26)27/h12-15H,7-11H2,1-6H3,(H,21,24)(H,22,28)(H,26,27)/t14-,15-/m0/s1
• InChIKey: DKNPNYAQUVTUBR-GJZGRUSLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259009
• PubChem CID: 16400530

理论计算性质

• Acid pKa: 3.7582207
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.32912666
• LogD (pH = 7.4): -1.8676351
• Log P: 1.4134437
• 摩尔折射率: 114.0381 cm^3
• 极化性: 44.844887 Å^3
• 极化表面积: 125.04 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

• 分类: Derivatives & analogs of Natural Compounds