(2S)-2-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 198831
• 分子式: C17H19NO6S
• 平均质量: 365.40086
• 单一同位素质量: 365.09330833
• SMILES: c12c(c(cc(=O)o1)CC(=O)N[C@H](C(=O)O)CCSC)ccc(c2C)O
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1cc(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C17H19NO6S/c1-9-13(19)4-3-11-10(8-15(21)24-16(9)11)7-14(20)18-12(17(22)23)5-6-25-2/h3-4,8,12,19H,5-7H2,1-2H3,(H,18,20)(H,22,23)/t12-/m0/s1
• InChIKey: UNYLGUFZXZLLHU-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetamido]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164254741
• PubChem CID: 6851422

理论计算性质

• Acid pKa: 3.3613927
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5934417
• LogD (pH = 7.4): -1.9430064
• Log P: 1.5318465
• 摩尔折射率: 93.5052 cm^3
• 极化性: 35.833836 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 7
• 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