(2S)-1-[2-(methylamino)acetyl]-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 106300
• Molecular Formular: C18H18F3N3O4
• Molecular Mass: 397.3484296
• Monoisotopic Mass: 397.12494073
• SMILES: CNCC(=O)N1CCC[C@H]1C(=O)Nc1cc2oc(=O)cc(c2cc1)C(F)(F)F
• Canonical SMILES: CNCC(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O4/c1-22-9-15(25)24-6-2-3-13(24)17(27)23-10-4-5-11-12(18(19,20)21)8-16(26)28-14(11)7-10/h4-5,7-8,13,22H,2-3,6,9H2,1H3,(H,23,27)/t13-/m0/s1
• InChIKey: AIPSDMOXJDIVDT-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(methylamino)acetyl]-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[2-(methylamino)acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
• Synonyms: Sarcosyl-Pro-AFC; Sarcosyl-P-AFC; Sarcosyl-Pro-7-Amino-4-trifluoromethylcoumarin

Database IDs

• PubChem SID: 162105939
• PubChem CID: 25108521

CALCULATED PROPERTIES

• Acid pKa: 12.781195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8827399
• LogD (pH = 7.4): -0.21291916
• Log P: 0.92948884
• Molar Refractivity: 94.7469 cm^3
• Polarizability: 34.905426 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true