(2S)-2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-3-methylbutanoic acid

• ChemBase编号: 198762
• 分子式: C18H21NO6
• 平均质量: 347.36244
• 单一同位素质量: 347.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C18H21NO6/c1-9(2)16(17(22)23)19-15(21)7-6-13-10(3)12-5-4-11(20)8-14(12)25-18(13)24/h4-5,8-9,16,20H,6-7H2,1-3H3,(H,19,21)(H,22,23)/t16-/m0/s1
• InChIKey: CWMLRUNGSXECOH-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254672
• PubChem CID: 5417124

理论计算性质

• Acid pKa: 3.5788403
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.17653337
• LogD (pH = 7.4): -1.4070755
• Log P: 2.0946112
• 摩尔折射率: 89.329 cm^3
• 极化性: 34.66987 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 6
• 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