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

• ChemBase编号: 200986
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O)C
• InChI: InChI=1S/C19H23NO6/c1-5-9(2)16(18(23)24)20-15(22)8-13-10(3)12-6-7-14(21)11(4)17(12)26-19(13)25/h6-7,9,16,21H,5,8H2,1-4H3,(H,20,22)(H,23,24)/t9-,16+/m1/s1
• InChIKey: PYBJBBDDKVNUQD-ABKXIKBNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256896
• PubChem CID: 6353788

理论计算性质

• Acid pKa: 3.5456686
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6594741
• LogD (pH = 7.4): -0.8149746
• Log P: 2.6080325
• 摩尔折射率: 94.3702 cm^3
• 极化性: 36.428265 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