(2S)-3-methyl-2-[2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]butanoic acid

• ChemBase编号: 202555
• 分子式: C24H28N2O7
• 平均质量: 456.48832
• 单一同位素质量: 456.18965125
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C24H28N2O7/c1-11(2)22(23(29)30)26-21(28)10-25-20(27)7-6-15-13(4)17-8-16-12(3)14(5)32-18(16)9-19(17)33-24(15)31/h8-9,11,22H,6-7,10H2,1-5H3,(H,25,27)(H,26,28)(H,29,30)/t22-/m0/s1
• InChIKey: YASMSKGPRRKJHI-QFIPXVFZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258465
• PubChem CID: 1764207

理论计算性质

• Acid pKa: 3.9121306
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5709904
• LogD (pH = 7.4): -1.0422871
• Log P: 2.1649995
• 摩尔折射率: 119.1836 cm^3
• 极化性: 46.835167 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