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

• ChemBase编号: 204330
• 分子式: C24H29N3O7
• 平均质量: 471.50296
• 单一同位素质量: 471.20055028
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C24H29N3O7/c1-12-13-8-15-16(24(2,3)4)11-33-18(15)10-19(13)34-22(31)14(12)9-20(28)27-17(21(29)30)6-5-7-26-23(25)32/h8,10-11,17H,5-7,9H2,1-4H3,(H,27,28)(H,29,30)(H3,25,26,32)/t17-/m0/s1
• InChIKey: JQUBPNHIXRNMHI-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260240
• PubChem CID: 1768442

理论计算性质

• Acid pKa: 3.4494805
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.3610674
• LogD (pH = 7.4): -1.7107443
• Log P: 1.679124
• 摩尔折射率: 122.0902 cm^3
• 极化性: 48.061184 Å^3
• 极化表面积: 160.96 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