| CAS Number | 1207887-42-0 |
| Catalog Number | AG00HFR8(AGN-PC-0WG460) |
| Chemical Name | Methyl 2-((tert-butoxycarbonyl)amino)-3-(1-methyl-1H-imidazol-5-yl)propanoate |
| IUPAC Name | methyl 3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate |
| InChI | InChI=1S/C13H21N3O4/c1-13(2,3)20-12(18)15-10(11(17)19-5)6-9-7-14-8-16(9)4/h7-8,10H,6H2,1-5H3,(H,15,18) |
| InChI Key | KEWJAQUOHBEHGW-UHFFFAOYSA-N |
| MDL Number | MFCD24532498 |
| Molecular Formula | C13H21N3O4 |
| Molecular Weight | 283.3235 |
| SMILES | COC(=O)C(Cc1cncn1C)NC(=O)OC(C)(C)C |
| Synonyms | Methyl 2-((tert-butoxycarbonyl)amino)-3-(1-methyl-1H-imidazol-5-yl)propanoate,
1207887-42-0,
SY026115,
CS-0039146,
MFCD16250467 (95%),
Methyl Na-(tert-butoxycarbonyl)-Np-methylhistidinate,
1-Methyl-1H-imidazole 5-(2-(tert-butoxycarbonylamino)propionic acid methyl) ester,
Methyl (S)-2-(Boc-amino)-3-(1-methyl-5-imidazolyl)propanoate,
72212-51-2,
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| Complexity | 354 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 283.153g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 283.328g/mol |
| Monoisotopic Mass | 283.153g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 82.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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