(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-4-methylpentanoic acid

• ChemBase编号: 198462
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O)C
• InChI: InChI=1S/C20H25NO6/c1-10(2)9-15(19(24)25)21-17(23)8-6-14-11(3)13-5-7-16(22)12(4)18(13)27-20(14)26/h5,7,10,15,22H,6,8-9H2,1-4H3,(H,21,23)(H,24,25)/t15-/m0/s1
• InChIKey: XZPIZMLYRLBCTP-HNNXBMFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254372
• PubChem CID: 6851420

理论计算性质

• Acid pKa: 3.6785936
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1543304
• LogD (pH = 7.4): -0.3999016
• Log P: 2.9746475
• 摩尔折射率: 99.0482 cm^3
• 极化性: 38.259907 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 7
• 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