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

• ChemBase编号: 201669
• 分子式: C24H33NO6
• 平均质量: 431.52192
• 单一同位素质量: 431.23078778
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)[C@H](CC)C)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@@H]([C@H](CC)C)C(=O)O
• InChI: InChI=1S/C24H33NO6/c1-5-7-8-9-10-19-16(4)18-12-11-17(13-20(18)31-24(19)29)30-14-21(26)25-22(23(27)28)15(3)6-2/h11-13,15,22H,5-10,14H2,1-4H3,(H,25,26)(H,27,28)/t15-,22-/m0/s1
• InChIKey: AWLUIRILKQIGOQ-NYHFZMIOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257579
• PubChem CID: 16399901

理论计算性质

• Acid pKa: 3.416004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7447426
• LogD (pH = 7.4): 1.4181892
• Log P: 4.817005
• 摩尔折射率: 116.6345 cm^3
• 极化性: 45.739685 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 12
• 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