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

• ChemBase编号: 202886
• 分子式: C22H28N2O7
• 平均质量: 432.46692
• 单一同位素质量: 432.18965125
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=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)CCc1c(=O)oc2c(c1C)ccc(c2C)O)C
• InChI: InChI=1S/C22H28N2O7/c1-5-11(2)19(21(28)29)24-18(27)10-23-17(26)9-7-15-12(3)14-6-8-16(25)13(4)20(14)31-22(15)30/h6,8,11,19,25H,5,7,9-10H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t11-,19+/m1/s1
• InChIKey: OXOCUKWQNNKTOD-WYRIXSBYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258796
• PubChem CID: 6351754

理论计算性质

• Acid pKa: 3.978572
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.41645536
• LogD (pH = 7.4): -1.2844758
• Log P: 1.947318
• 摩尔折射率: 111.7747 cm^3
• 极化性: 43.196632 Å^3
• 极化表面积: 142.03 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