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

• ChemBase编号: 207186
• 分子式: C20H25N3O7
• 平均质量: 419.4284
• 单一同位素质量: 419.16925016
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C20H25N3O7/c1-10-7-14(29-3)17-11(2)12(19(27)30-15(17)8-10)9-16(24)23-13(18(25)26)5-4-6-22-20(21)28/h7-8,13H,4-6,9H2,1-3H3,(H,23,24)(H,25,26)(H3,21,22,28)/t13-/m0/s1
• InChIKey: HSMNRTPMYHAXHZ-ZDUSSCGKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263096
• PubChem CID: 1778313

理论计算性质

• Acid pKa: 3.3003995
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.851788
• LogD (pH = 7.4): -3.095323
• Log P: 0.33069447
• 摩尔折射率: 106.0876 cm^3
• 极化性: 40.76851 Å^3
• 极化表面积: 157.05 Å^2
• 可自由旋转的化学键: 9
• 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