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

• ChemBase编号: 206912
• 分子式: C26H32N2O7
• 平均质量: 484.54148
• 单一同位素质量: 484.22095137
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)C
• InChI: InChI=1S/C26H32N2O7/c1-7-13(2)23(24(31)32)28-22(30)11-27-21(29)9-16-14(3)15-8-17-18(26(4,5)6)12-34-19(17)10-20(15)35-25(16)33/h8,10,12-13,23H,7,9,11H2,1-6H3,(H,27,29)(H,28,30)(H,31,32)/t13-,23+/m1/s1
• InChIKey: SNZQFYCYSSWEAT-ZLOXQWCVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262822
• PubChem CID: 1777551

理论计算性质

• Acid pKa: 3.8737924
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3661073
• LogD (pH = 7.4): -0.22986467
• Log P: 2.997073
• 摩尔折射率: 127.6586 cm^3
• 极化性: 50.57937 Å^3
• 极化表面积: 134.94 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