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

• ChemBase ID: 106276
• Molecular Formular: C15H15F3N2O3S
• Molecular Mass: 360.3514096
• Monoisotopic Mass: 360.07554801
• SMILES: CSCC[C@H](N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)N
• InChI: InChI=1S/C15H15F3N2O3S/c1-24-5-4-11(19)14(22)20-8-2-3-9-10(15(16,17)18)7-13(21)23-12(9)6-8/h2-3,6-7,11H,4-5,19H2,1H3,(H,20,22)/t11-/m0/s1
• InChIKey: KQSPKWCZMWLEGQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162105929
• PubChem CID: 25108498

CALCULATED PROPERTIES

• Acid pKa: 12.810973
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5907841
• LogD (pH = 7.4): 1.0722413
• Log P: 1.9809544
• Molar Refractivity: 86.5684 cm^3
• Polarizability: 31.886255 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true