(2S)-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 193535
• 分子式: C21H25NO6S
• 平均质量: 419.4913
• 单一同位素质量: 419.14025853
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCSC)CCCC3
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C21H25NO6S/c1-12-17(27-11-18(23)22-16(20(24)25)9-10-29-2)8-7-14-13-5-3-4-6-15(13)21(26)28-19(12)14/h7-8,16H,3-6,9-11H2,1-2H3,(H,22,23)(H,24,25)/t16-/m0/s1
• InChIKey: OMYZNZGATNBXLS-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164249445
• PubChem CID: 1796189

理论计算性质

• Acid pKa: 3.4522696
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8148471
• LogD (pH = 7.4): -0.5367408
• Log P: 2.852359
• 摩尔折射率: 109.5626 cm^3
• 极化性: 42.50964 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