(2S)-2-amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)butanediamide; trifluoroacetic acid

• ChemBase ID: 131662
• Molecular Formular: C16H16F3N3O6
• Molecular Mass: 403.3099496
• Monoisotopic Mass: 403.09911991
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)[C@H](CC(=O)N)N.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NC(=O)C[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)N
• InChI: InChI=1S/C14H15N3O4.C2HF3O2/c1-7-4-13(19)21-11-5-8(2-3-9(7)11)17-14(20)10(15)6-12(16)18;3-2(4,5)1(6)7/h2-5,10H,6,15H2,1H3,(H2,16,18)(H,17,20);(H,6,7)/t10-;/m0./s1
• InChIKey: YRIWCIJNFHPHDB-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)butanediamide; trifluoroacetic acid
• IUPAC Traditional name: (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)butanediamide; trifluoroacetic acid
• Synonyms: Asparagine-7-amido-4-methylcoumarin trifluoroacetate salt

Database IDs

• CAS Number: 115047-90-0
• MDL Number: MFCD00078916
• PubChem SID: 162225939
• PubChem CID: 56845463

CALCULATED PROPERTIES

• Acid pKa: 13.027502
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1590083
• LogD (pH = 7.4): -0.690337
• Log P: -0.48365554
• Molar Refractivity: 76.4048 cm^3
• Polarizability: 28.887114 Å^3
• Polar Surface Area: 124.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter