(2S)-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 191375
• 分子式: C21H25NO6S
• 平均质量: 419.4913
• 单一同位素质量: 419.14025853
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)N[C@H](C(=O)O)CCSC)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C21H25NO6S/c1-11-9-16(18-13-5-4-6-14(13)21(26)28-17(18)10-11)27-12(2)19(23)22-15(20(24)25)7-8-29-3/h9-10,12,15H,4-8H2,1-3H3,(H,22,23)(H,24,25)/t12?,15-/m0/s1
• InChIKey: VAUGZIRBCJRMHN-CVRLYYSRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)propanamido]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164247285
• PubChem CID: 16397651

理论计算性质

• Acid pKa: 3.3176844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.81049484
• LogD (pH = 7.4): -0.44574127
• Log P: 2.9765546
• 摩尔折射率: 109.4555 cm^3
• 极化性: 42.50956 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

• 分类: Derivatives & analogs of Natural Compounds