(2S,3S)-3-methyl-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanoic acid

• ChemBase编号: 201044
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)[C@H](CC)C)CCCC3
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C22H27NO6/c1-4-12(2)19(21(25)26)23-18(24)11-28-17-10-9-15-14-7-5-6-8-16(14)22(27)29-20(15)13(17)3/h9-10,12,19H,4-8,11H2,1-3H3,(H,23,24)(H,25,26)/t12-,19-/m0/s1
• InChIKey: BFGSOHGJARDVHZ-BUXKBTBVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-methyl-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanoic acid
• IUPAC传统名: (2S,3S)-3-methyl-2-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanoic acid

登记号

• PubChem SID: 164256954
• PubChem CID: 1758881

理论计算性质

• Acid pKa: 3.5360289
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5759834
• LogD (pH = 7.4): 0.16868404
• Log P: 3.5329945
• 摩尔折射率: 106.0705 cm^3
• 极化性: 41.277332 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 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