(2S,3S)-2-(2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)-3-methylpentanoic acid

• ChemBase编号: 205797
• 分子式: C28H32N2O7
• 平均质量: 508.56288
• 单一同位素质量: 508.22095137
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C)C)Cc1ccccc1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C28H32N2O7/c1-5-16(2)25(27(33)34)30-23(31)14-29-24(32)15-36-22-12-11-20-17(3)21(13-19-9-7-6-8-10-19)28(35)37-26(20)18(22)4/h6-12,16,25H,5,13-15H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/t16-,25-/m0/s1
• InChIKey: CUTOLBXTRSOVQN-LMKMVOKYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-2-(2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)-3-methylpentanoic acid
• IUPAC传统名: (2S,3S)-2-(2-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}acetamido)-3-methylpentanoic acid

登记号

• PubChem SID: 164261707
• PubChem CID: 16401453

理论计算性质

• Acid pKa: 3.693549
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.7756335
• LogD (pH = 7.4): 0.27260512
• Log P: 3.5806725
• 摩尔折射率: 136.1702 cm^3
• 极化性: 52.79977 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds