(2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylbutanoic acid

• ChemBase编号: 204409
• 分子式: C18H21NO6
• 平均质量: 347.36244
• 单一同位素质量: 347.1368874
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C18H21NO6/c1-8(2)16(17(22)23)19-14(21)7-11-10(4)15-12(20)5-9(3)6-13(15)25-18(11)24/h5-6,8,16,20H,7H2,1-4H3,(H,19,21)(H,22,23)/t16-/m0/s1
• InChIKey: ZLUNRDXHDSIHNB-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylbutanoic acid
• IUPAC传统名: (2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]-3-methylbutanoic acid

登记号

• PubChem SID: 164260319
• PubChem CID: 6851245

理论计算性质

• Acid pKa: 3.306371
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.01629704
• LogD (pH = 7.4): -1.4494894
• Log P: 2.1634638
• 摩尔折射率: 89.7692 cm^3
• 极化性: 34.59814 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 5
• 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