(2S)-3-hydroxy-2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}propanoic acid

• ChemBase编号: 188538
• 分子式: C14H15NO6
• 平均质量: 293.272
• 单一同位素质量: 293.08993721
• SMILES: c12c(CN[C@H](C(=O)O)CO)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: OC[C@@H](C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C14H15NO6/c1-7-4-12(18)21-13-8(7)2-3-11(17)9(13)5-15-10(6-16)14(19)20/h2-4,10,15-17H,5-6H2,1H3,(H,19,20)/t10-/m0/s1
• InChIKey: IYOFCNNMOBCILN-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-hydroxy-2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}propanoic acid
• IUPAC传统名: (2S)-3-hydroxy-2-{[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino}propanoic acid

登记号

• PubChem SID: 164244448
• PubChem CID: 6851099

理论计算性质

• Acid pKa: 1.0914716
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.1652055
• LogD (pH = 7.4): -2.962791
• Log P: -2.135348
• 摩尔折射率: 73.1817 cm^3
• 极化性: 28.264988 Å^3
• 极化表面积: 116.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds