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

• ChemBase编号: 198514
• 分子式: C20H25NO6S
• 平均质量: 407.4806
• 单一同位素质量: 407.14025853
• SMILES: c12oc(=O)c(c(c1ccc(c2C)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(c2C)OC
• InChI: InChI=1S/C20H25NO6S/c1-11-13-5-7-16(26-3)12(2)18(13)27-20(25)14(11)6-8-17(22)21-15(19(23)24)9-10-28-4/h5,7,15H,6,8-10H2,1-4H3,(H,21,22)(H,23,24)/t15-/m0/s1
• InChIKey: SEMGRDPZYPQKSS-HNNXBMFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254424
• PubChem CID: 1802585

理论计算性质

• Acid pKa: 3.587257
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6101807
• LogD (pH = 7.4): -0.8295948
• Log P: 2.5178597
• 摩尔折射率: 106.9456 cm^3
• 极化性: 41.394295 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 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