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

• ChemBase编号: 221166
• 分子式: C20H25NO7S
• 平均质量: 423.48
• 单一同位素质量: 423.13517315
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)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(c2OC)OC
• InChI: InChI=1S/C20H25NO7S/c1-11-12-5-7-15(26-2)18(27-3)17(12)28-20(25)13(11)6-8-16(22)21-14(19(23)24)9-10-29-4/h5,7,14H,6,8-10H2,1-4H3,(H,21,22)(H,23,24)/t14-/m0/s1
• InChIKey: VENPLWBPLDPMCA-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277076
• PubChem CID: 42507290

理论计算性质

• Acid pKa: 3.5439823
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10261942
• LogD (pH = 7.4): -1.5150217
• Log P: 1.8467671
• 摩尔折射率: 108.3676 cm^3
• 极化性: 42.183453 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 10
• 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