(2S,3R)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-3-methylpentanoic acid

• ChemBase编号: 198838
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC)C
• InChI: InChI=1S/C20H25NO6/c1-5-11(2)18(19(23)24)21-17(22)9-8-15-12(3)14-7-6-13(26-4)10-16(14)27-20(15)25/h6-7,10-11,18H,5,8-9H2,1-4H3,(H,21,22)(H,23,24)/t11-,18+/m1/s1
• InChIKey: PAAMQQBUSSMOMF-ZMZPIMSZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254748
• PubChem CID: 1802901

理论计算性质

• Acid pKa: 3.645715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.83378315
• LogD (pH = 7.4): -0.6414809
• Log P: 2.6850739
• 摩尔折射率: 98.4123 cm^3
• 极化性: 38.40149 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 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