(2S)-5-(carbamoylamino)-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)pentanoic acid

• ChemBase编号: 216686
• 分子式: C22H25N3O7
• 平均质量: 443.4498
• 单一同位素质量: 443.16925016
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C)c(co3)C)C
• Canonical SMILES: NC(=O)NCCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C22H25N3O7/c1-10-7-15-18(19-17(10)11(2)9-31-19)12(3)13(21(29)32-15)8-16(26)25-14(20(27)28)5-4-6-24-22(23)30/h7,9,14H,4-6,8H2,1-3H3,(H,25,26)(H,27,28)(H3,23,24,30)/t14-/m0/s1
• InChIKey: FVSUWJOWIJISFG-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-(carbamoylamino)-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)pentanoic acid
• IUPAC传统名: (2S)-5-(carbamoylamino)-2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)pentanoic acid

登记号

• PubChem SID: 164272596
• PubChem CID: 16406930

理论计算性质

• Acid pKa: 4.0867934
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.26544273
• LogD (pH = 7.4): -1.9462835
• Log P: 1.1609105
• 摩尔折射率: 113.5067 cm^3
• 极化性: 44.32674 Å^3
• 极化表面积: 160.96 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