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

• ChemBase ID: 106277
• Molecular Formular: C19H15F3N2O3
• Molecular Mass: 376.3292096
• Monoisotopic Mass: 376.10347701
• SMILES: N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: O=C([C@H](Cc1ccccc1)N)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• InChI: InChI=1S/C19H15F3N2O3/c20-19(21,22)14-10-17(25)27-16-9-12(6-7-13(14)16)24-18(26)15(23)8-11-4-2-1-3-5-11/h1-7,9-10,15H,8,23H2,(H,24,26)/t15-/m0/s1
• InChIKey: RLUQOJGOTWDZKP-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162105379
• PubChem CID: 25108499

CALCULATED PROPERTIES

• Acid pKa: 12.80006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.59721464
• LogD (pH = 7.4): 2.291266
• Log P: 2.9858525
• Molar Refractivity: 94.0987 cm^3
• Polarizability: 34.63071 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true