(2S)-2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 200378
• 分子式: C17H19NO6S
• 平均质量: 365.40086
• 单一同位素质量: 365.09330833
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C17H19NO6S/c1-9-11-4-3-10(19)7-14(11)24-17(23)12(9)8-15(20)18-13(16(21)22)5-6-25-2/h3-4,7,13,19H,5-6,8H2,1-2H3,(H,18,20)(H,21,22)/t13-/m0/s1
• InChIKey: KIVAZABCMOTWSV-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164256288
• PubChem CID: 6851188

理论计算性质

• Acid pKa: 3.4387574
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.63880295
• LogD (pH = 7.4): -2.1328828
• Log P: 1.4139757
• 摩尔折射率: 92.8211 cm^3
• 极化性: 35.90544 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