(2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 213175
• 分子式: C18H22N2O4S2
• 平均质量: 394.50828
• 单一同位素质量: 394.10209919
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)O)CCSC)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C18H22N2O4S2/c1-18(2)13(14(21)19-12(17(23)24)8-9-25-3)20-15(22)10-6-4-5-7-11(10)16(20)26-18/h4-7,12-13,16H,8-9H2,1-3H3,(H,19,21)(H,23,24)/t12-,13+,16?/m0/s1
• InChIKey: XRISFDHTBWORDB-FTLRAWMYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164269085
• PubChem CID: 16404900

理论计算性质

• Acid pKa: 3.5920906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12851007
• LogD (pH = 7.4): -1.3142844
• Log P: 2.031501
• 摩尔折射率: 102.8373 cm^3
• 极化性: 39.861916 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

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