(2S)-4-(methylsulfanyl)-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]butanoic acid

• ChemBase编号: 198212
• 分子式: C19H21NO6S
• 平均质量: 391.43814
• 单一同位素质量: 391.1089584
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)CCSC)cc3)CCC2
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C19H21NO6S/c1-27-8-7-15(18(22)23)20-17(21)10-25-11-5-6-13-12-3-2-4-14(12)19(24)26-16(13)9-11/h5-6,9,15H,2-4,7-8,10H2,1H3,(H,20,21)(H,22,23)/t15-/m0/s1
• InChIKey: FKULCHFCUPREKA-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(methylsulfanyl)-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]butanoic acid
• IUPAC传统名: (2S)-4-(methylsulfanyl)-2-[2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]butanoic acid

登记号

• PubChem SID: 164254122
• PubChem CID: 1752712

理论计算性质

• Acid pKa: 3.3304772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25952545
• LogD (pH = 7.4): -1.5250977
• Log P: 1.8943689
• 摩尔折射率: 99.9204 cm^3
• 极化性: 38.919052 Å^3
• 极化表面积: 101.93 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

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds