(2S,3R)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylpentanoic acid

• ChemBase编号: 205540
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)C)C
• InChI: InChI=1S/C20H25NO6/c1-6-11(3)18(19(23)24)21-16(22)9-13-12(4)17-14(26-5)7-10(2)8-15(17)27-20(13)25/h7-8,11,18H,6,9H2,1-5H3,(H,21,22)(H,23,24)/t11-,18+/m1/s1
• InChIKey: HLYQYHQAGQPREF-ZMZPIMSZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261450
• PubChem CID: 1773614

理论计算性质

• Acid pKa: 3.3740737
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.64157695
• LogD (pH = 7.4): -0.6553986
• Log P: 2.7539265
• 摩尔折射率: 98.8525 cm^3
• 极化性: 38.329117 Å^3
• 极化表面积: 101.93 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