(2S)-2-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 205423
• 分子式: C23H27NO6S
• 平均质量: 445.52858
• 单一同位素质量: 445.15590859
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C23H27NO6S/c1-12-13-8-15-16(23(2,3)4)11-29-18(15)10-19(13)30-22(28)14(12)9-20(25)24-17(21(26)27)6-7-31-5/h8,10-11,17H,6-7,9H2,1-5H3,(H,24,25)(H,26,27)/t17-/m0/s1
• InChIKey: WMONIUHNXSPZOQ-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)-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-(2-{3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164261333
• PubChem CID: 1773254

理论计算性质

• Acid pKa: 3.4691968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4004501
• LogD (pH = 7.4): 0.037362196
• Log P: 3.4217207
• 摩尔折射率: 118.3472 cm^3
• 极化性: 46.88831 Å^3
• 极化表面积: 105.84 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