(2S)-2-amino-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]propanamide

• ChemBase ID: 106270
• Molecular Formular: C13H11F3N2O3
• Molecular Mass: 300.2332496
• Monoisotopic Mass: 300.07217688
• SMILES: C[C@H](N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: O=C([C@@H](N)C)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• InChI: InChI=1S/C13H11F3N2O3/c1-6(17)12(20)18-7-2-3-8-9(13(14,15)16)5-11(19)21-10(8)4-7/h2-6H,17H2,1H3,(H,18,20)/t6-/m0/s1
• InChIKey: XOLSUKMEFPGXNO-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]propanamide
• IUPAC Traditional name: (2S)-2-amino-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]propanamide
• Synonyms: Ala-AFC; A-AFC; L-Ala-7-Amino-4-trifluoromethylcoumarin

Database IDs

• PubChem SID: 162105565
• PubChem CID: 7015843

CALCULATED PROPERTIES

• Acid pKa: 12.821889
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2242191
• LogD (pH = 7.4): 0.4444595
• Log P: 1.3295261
• Molar Refractivity: 69.4797 cm^3
• Polarizability: 25.22012 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true