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

• ChemBase编号: 200376
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C17H19NO6/c1-8(2)15(16(21)22)18-14(20)7-12-9(3)11-5-4-10(19)6-13(11)24-17(12)23/h4-6,8,15,19H,7H2,1-3H3,(H,18,20)(H,21,22)/t15-/m0/s1
• InChIKey: CPZIOEIUVQXNOW-HNNXBMFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256286
• PubChem CID: 5417185

理论计算性质

• Acid pKa: 3.4463634
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.39544597
• LogD (pH = 7.4): -1.8947499
• Log P: 1.6500425
• 摩尔折射率: 84.728 cm^3
• 极化性: 32.84076 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