(2S)-5-(carbamoylamino)-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid

• ChemBase编号: 198687
• 分子式: C23H27N3O7
• 平均质量: 457.47638
• 单一同位素质量: 457.18490022
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: Cc1c(CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)c(=O)oc2c1cc1c(C)c(oc1c2C)C
• InChI: InChI=1S/C23H27N3O7/c1-10-13(4)32-19-12(3)20-15(8-14(10)19)11(2)16(22(30)33-20)9-18(27)26-17(21(28)29)6-5-7-25-23(24)31/h8,17H,5-7,9H2,1-4H3,(H,26,27)(H,28,29)(H3,24,25,31)/t17-/m0/s1
• InChIKey: ZIEDKUBMAUXDOD-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-(carbamoylamino)-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid
• IUPAC传统名: (2S)-5-(carbamoylamino)-2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)pentanoic acid

登记号

• PubChem SID: 164254597
• PubChem CID: 1753187

理论计算性质

• Acid pKa: 3.4647326
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.6650861
• LogD (pH = 7.4): -2.0251505
• Log P: 1.3604718
• 摩尔折射率: 118.6564 cm^3
• 极化性: 46.08202 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