(2S)-2-amino-2-({4-methyl-2-oxo-7-[(trifluoroacetyl)oxy]-2H-chromen-3-yl}carbamoyl)acetic acid

• ChemBase编号: 180123
• 分子式: C15H11F3N2O7
• 平均质量: 388.2522496
• 单一同位素质量: 388.05183536
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)C(F)(F)F)NC(=O)[C@@H](C(=O)O)N
• Canonical SMILES: O=C([C@@H](C(=O)O)N)Nc1c(=O)oc2c(c1C)ccc(c2)OC(=O)C(F)(F)F
• InChI: InChI=1S/C15H11F3N2O7/c1-5-7-3-2-6(26-14(25)15(16,17)18)4-8(7)27-13(24)10(5)20-11(21)9(19)12(22)23/h2-4,9H,19H2,1H3,(H,20,21)(H,22,23)/t9-/m0/s1
• InChIKey: ZVDALLRIVZVTQA-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-2-({4-methyl-2-oxo-7-[(trifluoroacetyl)oxy]-2H-chromen-3-yl}carbamoyl)acetic acid
• IUPAC传统名: (2S)-2-amino-2-({4-methyl-2-oxo-7-[(trifluoroacetyl)oxy]chromen-3-yl}carbamoyl)acetic acid
• 别名: L-Alanine 7-amido-4-methylcoumarin trifluoroacetate

登记号

• CAS号: 96594-10-4
• PubChem SID: 164236033
• PubChem CID: 53484264

理论计算性质

• Acid pKa: 1.0444858
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4367301
• LogD (pH = 7.4): -1.6515557
• Log P: -1.4335384
• 摩尔折射率: 80.3817 cm^3
• 极化性: 30.547474 Å^3
• 极化表面积: 145.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true