| CAS Number | 115047-90-0 |
| Catalog Number | AG008T76(AGN-PC-0P74EG) |
| Chemical Name | L-Asparagine 7-amido-4-methylcoumarin trifluoroacetate |
| IUPAC Name | (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)butanediamide;2,2,2-trifluoroacetic acid |
| 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 |
| InChI Key | YRIWCIJNFHPHDB-PPHPATTJSA-N |
| MDL Number | MFCD00078916 |
| Molecular Formula | C16H16F3N3O6 |
| Molecular Weight | 403.3099 |
| SMILES | OC(=O)C(F)(F)F.NC(=O)CC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)N |
| Synonyms | Asparagine amc TFA,
115047-90-0,
L-Asparagine 7-amido-4-methylcoumarin trifluoroacetate,
DTXSID80718691,
C14H15N3O4.C2HF3O2,
6153AH,
L-Asparagine alpha-7-amido-4-methylcoumarin, trifluoroacetate salt,
MFCD00078916,
AKOS015908964,
FT-0770688,
C-56213,
I14-34225,
Asparagine-7-amido-4-methylcoumarin trifluoroacetate salt,
(S)-2-amino-N1-(4-methyl-2-oxo-2H-chromen-7-yl)succinamide 2,2,2-trifluoroacetate,
Trifluoroacetic acid--N~1~-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-L-aspartamide (1/1),
H-Asn-AMC trifluoroacetate salt,
|
| Complexity | 572 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 403.099g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 403.314g/mol |
| Monoisotopic Mass | 403.099g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 162A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number