| CAS Number | 88530-34-1 |
| Catalog Number | AG01BHOD(AGN-PC-0VM5YL) |
| Chemical Name | (S)-Methyl 2-acetamido-3-(1H-imidazol-4-yl)propanoate hydrochloride |
| IUPAC Name | methyl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate;hydrochloride |
| InChI | InChI=1S/C9H13N3O3.ClH/c1-6(13)12-8(9(14)15-2)3-7-4-10-5-11-7;/h4-5,8H,3H2,1-2H3,(H,10,11)(H,12,13);1H/t8-;/m0./s1 |
| InChI Key | HVWFUJLHAPALNI-QRPNPIFTSA-N |
| MDL Number | MFCD28145353 |
| Molecular Formula | C9H14ClN3O3 |
| Molecular Weight | 247.6788 |
| SMILES | Cl.COC([C@@H](NC(C)=O)CC1N=CNC=1)=O |
| Synonyms | methyl (2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoate hydrochloride,
88530-34-1,
|
| Complexity | 245 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 247.072g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 247.679g/mol |
| Monoisotopic Mass | 247.072g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 84.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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