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

• ChemBase编号: 190819
• 分子式: C20H23NO6S
• 平均质量: 405.46472
• 单一同位素质量: 405.12460846
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)CCSC)cc3)CCCC2
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C20H23NO6S/c1-28-9-8-16(19(23)24)21-18(22)11-26-12-6-7-14-13-4-2-3-5-15(13)20(25)27-17(14)10-12/h6-7,10,16H,2-5,8-9,11H2,1H3,(H,21,22)(H,23,24)/t16-/m0/s1
• InChIKey: GGTNEIBZBJFSHM-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246729
• PubChem CID: 1755595

理论计算性质

• Acid pKa: 3.3304825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18504824
• LogD (pH = 7.4): -1.0805279
• Log P: 2.3389375
• 摩尔折射率: 104.5214 cm^3
• 极化性: 40.749912 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