(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 199426
• 分子式: C19H23NO6S
• 平均质量: 393.45402
• 单一同位素质量: 393.12460846
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C19H23NO6S/c1-10-12-4-6-15(21)11(2)17(12)26-19(25)13(10)5-7-16(22)20-14(18(23)24)8-9-27-3/h4,6,14,21H,5,7-9H2,1-3H3,(H,20,22)(H,23,24)/t14-/m0/s1
• InChIKey: KRRPCCXDBQEDGR-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164255336
• PubChem CID: 6851178

理论计算性质

• Acid pKa: 3.5889084
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.46507075
• LogD (pH = 7.4): -1.0354924
• Log P: 2.3719656
• 摩尔折射率: 102.4633 cm^3
• 极化性: 39.493454 Å^3
• 极化表面积: 112.93 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