| CAS Number | 942317-54-6 |
| Catalog Number | AG01DTCB |
| Chemical Name | 2-tert-butoxycarbonylamino-3-(1-methyl-1H-pyrazol-4-yl)propionic acid |
| IUPAC Name | 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid |
| InChI | InChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)14-9(10(16)17)5-8-6-13-15(4)7-8/h6-7,9H,5H2,1-4H3,(H,14,18)(H,16,17) |
| InChI Key | GAZFWAVSPPBWFO-UHFFFAOYSA-N |
| MDL Number | MFCD09917026 |
| Molecular Formula | C12H19N3O4 |
| Molecular Weight | 269.2970 |
| SMILES | CN1N=CC(CC(C(O)=O)NC(OC(C)(C)C)=O)=C1 |
| Synonyms | SCHEMBL1197712,
AKOS013464848,
2-tert-butoxycarbonylamino-3-(1-methyl-1H-pyrazol-4-yl)propionic acid,
942317-54-6,
|
| Complexity | 340 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 269.138g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 269.301g/mol |
| Monoisotopic Mass | 269.138g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 93.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
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Certificate of Analysis
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