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

• ChemBase编号: 207580
• 分子式: C22H28N2O7
• 平均质量: 432.46692
• 单一同位素质量: 432.18965125
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC)C
• InChI: InChI=1S/C22H28N2O7/c1-5-12(2)20(21(27)28)24-19(26)11-23-18(25)9-8-16-13(3)15-7-6-14(30-4)10-17(15)31-22(16)29/h6-7,10,12,20H,5,8-9,11H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)/t12-,20+/m1/s1
• InChIKey: CKVSERXQEKUOME-ODXCJYRJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263490
• PubChem CID: 1780153

理论计算性质

• Acid pKa: 3.9785967
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.04974627
• LogD (pH = 7.4): -1.5914305
• Log P: 1.5797907
• 摩尔折射率: 111.2158 cm^3
• 极化性: 43.336903 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 10
• 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