(2S)-2-amino-3-methyl-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]butanamide

• ChemBase ID: 106280
• Molecular Formular: C15H15F3N2O3
• Molecular Mass: 328.2864096
• Monoisotopic Mass: 328.10347701
• SMILES: CC(C)[C@H](N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: CC([C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)N)C
• InChI: InChI=1S/C15H15F3N2O3/c1-7(2)13(19)14(22)20-8-3-4-9-10(15(16,17)18)6-12(21)23-11(9)5-8/h3-7,13H,19H2,1-2H3,(H,20,22)/t13-/m0/s1
• InChIKey: WQXNVUARARUGSK-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-methyl-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]butanamide
• IUPAC Traditional name: (2S)-2-amino-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]butanamide
• Synonyms: Val-AFC; V-AFC; L-Val-7-Amino-4-trifluoromethylcoumarin

Database IDs

• PubChem SID: 162105931
• PubChem CID: 25108502

CALCULATED PROPERTIES

• Acid pKa: 12.8028555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41654778
• LogD (pH = 7.4): 1.2214005
• Log P: 2.2170212
• Molar Refractivity: 78.4753 cm^3
• Polarizability: 28.830881 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true