(2S)-2-[2-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]-3-methylbutanoic acid

• ChemBase编号: 207634
• 分子式: C26H32N2O7
• 平均质量: 484.54148
• 单一同位素质量: 484.22095137
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C26H32N2O7/c1-12(2)21(24(31)32)28-20(30)10-27-19(29)9-16-13(3)15-8-17-18(26(5,6)7)11-34-22(17)14(4)23(15)35-25(16)33/h8,11-12,21H,9-10H2,1-7H3,(H,27,29)(H,28,30)(H,31,32)/t21-/m0/s1
• InChIKey: YDCGFDZYFBYGDW-NRFANRHFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263544
• PubChem CID: 1780423

理论计算性质

• Acid pKa: 3.80499
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.368549
• LogD (pH = 7.4): -0.19416189
• Log P: 3.0659256
• 摩尔折射率: 128.0988 cm^3
• 极化性: 50.505627 Å^3
• 极化表面积: 134.94 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