(2S)-3-methyl-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}butanoic acid

• ChemBase编号: 211244
• 分子式: C15H16N2O5
• 平均质量: 304.29794
• 单一同位素质量: 304.10592162
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)C)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C15H16N2O5/c1-8(2)13(14(19)20)17-15(21)16-10-4-5-11-9(7-10)3-6-12(18)22-11/h3-8,13H,1-2H3,(H,19,20)(H2,16,17,21)/t13-/m0/s1
• InChIKey: FNCXFETZHSAFEV-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-{[(2-oxochromen-6-yl)carbamoyl]amino}butanoic acid

登记号

• PubChem SID: 164267154
• PubChem CID: 7094136

理论计算性质

• Acid pKa: 3.4816105
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.16390385
• LogD (pH = 7.4): -1.5353531
• Log P: 1.8454432
• 摩尔折射率: 79.5591 cm^3
• 极化性: 29.678041 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 4
• 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