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

• ChemBase编号: 201257
• 分子式: C23H29NO6
• 平均质量: 415.47946
• 单一同位素质量: 415.19948765
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)[C@H](CC)C)C)CCCC3
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C)C
• InChI: InChI=1S/C23H29NO6/c1-5-12(2)19(22(26)27)24-21(25)14(4)29-18-11-10-16-15-8-6-7-9-17(15)23(28)30-20(16)13(18)3/h10-12,14,19H,5-9H2,1-4H3,(H,24,25)(H,26,27)/t12-,14?,19-/m0/s1
• InChIKey: RTFQGEOOLBPWHU-YEUZIKDNSA-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)propanamido]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)propanamido]pentanoic acid

登记号

• PubChem SID: 164257167
• PubChem CID: 16399811

理论计算性质

• Acid pKa: 3.6050856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.211307
• LogD (pH = 7.4): 0.76049954
• Log P: 4.1017585
• 摩尔折射率: 110.5644 cm^3
• 极化性: 43.11107 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