(2S)-3-methyl-2-[2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]butanoic acid

• ChemBase编号: 206113
• 分子式: C24H28N2O7
• 平均质量: 456.48832
• 单一同位素质量: 456.18965125
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C24H28N2O7/c1-11(2)20(23(29)30)26-19(28)9-25-18(27)7-6-15-13(4)17-8-16-12(3)10-32-21(16)14(5)22(17)33-24(15)31/h8,10-11,20H,6-7,9H2,1-5H3,(H,25,27)(H,26,28)(H,29,30)/t20-/m0/s1
• InChIKey: XROISRWEYGJPSC-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-[2-(3-{3,5,9-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-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetamido]butanoic acid

登记号

• PubChem SID: 164262023
• PubChem CID: 1806831

理论计算性质

• Acid pKa: 3.9121304
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.88485044
• LogD (pH = 7.4): -0.7284267
• Log P: 2.4788594
• 摩尔折射率: 119.0751 cm^3
• 极化性: 46.837738 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