(2S)-5-(carbamoylamino)-2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid

• ChemBase编号: 206331
• 分子式: C20H25N3O8
• 平均质量: 435.4278
• 单一同位素质量: 435.16416478
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C20H25N3O8/c1-10-12(9-16(24)23-13(18(25)26)5-4-6-22-20(21)28)19(27)31-15-8-11(29-2)7-14(30-3)17(10)15/h7-8,13H,4-6,9H2,1-3H3,(H,23,24)(H,25,26)(H3,21,22,28)/t13-/m0/s1
• InChIKey: POFONGQRXPZRIU-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-(carbamoylamino)-2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid
• IUPAC传统名: (2S)-5-(carbamoylamino)-2-[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]pentanoic acid

登记号

• PubChem SID: 164262241
• PubChem CID: 1807463

理论计算性质

• Acid pKa: 3.2242184
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.594918
• LogD (pH = 7.4): -3.7814837
• Log P: -0.3403982
• 摩尔折射率: 107.5096 cm^3
• 极化性: 41.570442 Å^3
• 极化表面积: 166.28 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