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

• ChemBase编号: 200580
• 分子式: C18H21NO6S
• 平均质量: 379.42744
• 单一同位素质量: 379.1089584
• SMILES: c12c(c(cc(=O)o1)CC(=O)N[C@H](C(=O)O)CCSC)ccc(c2C)OC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1cc(=O)oc2c1ccc(c2C)OC
• InChI: InChI=1S/C18H21NO6S/c1-10-14(24-2)5-4-12-11(9-16(21)25-17(10)12)8-15(20)19-13(18(22)23)6-7-26-3/h4-5,9,13H,6-8H2,1-3H3,(H,19,20)(H,22,23)/t13-/m0/s1
• InChIKey: TWWPQJISCWVZNR-ZDUSSCGKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256490
• PubChem CID: 1758229

理论计算性质

• Acid pKa: 3.35548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.45234537
• LogD (pH = 7.4): -1.7360051
• Log P: 1.6777406
• 摩尔折射率: 97.9875 cm^3
• 极化性: 37.731506 Å^3
• 极化表面积: 101.93 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