| CAS Number | 36097-48-0 |
| Catalog Number | AG007BE5(AGN-PC-0O9BDX) |
| Chemical Name | methyl (2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoate |
| IUPAC Name | methyl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate |
| InChI | InChI=1S/C9H13N3O3/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)/t8-/m0/s1 |
| InChI Key | FWHBBEZPJALIIF-QMMMGPOBSA-N |
| MDL Number | MFCD00237490 |
| Molecular Formula | C9H13N3O3 |
| Molecular Weight | 211.2178 |
| SMILES | COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C |
| Synonyms | 36097-48-0,
(S)-Methyl 2-acetamido-3-(1H-imidazol-4-yl)propanoate,
Acetyl-L-histidine methyl ester,
N-Acetyl-L-histidine methyl ester,
Acetyl-L-histidinemethylester,
SCHEMBL5808669,
CTK8C4285,
ANW-71476,
ZINC15929607,
AJ-68028,
SC-82831,
DB-005407,
TC-030351,
FT-0600209,
BZ-HIS-OME,
N-Acetylhistidine, methyl ester,
FWHBBEZPJALIIF-QMMMGPOBSA-N,
CID7019851,
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| Complexity | 245 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 211.096g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 211.221g/mol |
| Monoisotopic Mass | 211.096g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 84.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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