| CAS Number | 169158-01-4 |
| Catalog Number | AG019EUV(AGN-PC-0Q9DFB) |
| Chemical Name | ethyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-(trifluoromethanesulfonyloxy)phenyl]propanoate |
| IUPAC Name | ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate |
| InChI | InChI=1S/C17H22F3NO7S/c1-5-26-14(22)13(21-15(23)27-16(2,3)4)10-11-6-8-12(9-7-11)28-29(24,25)17(18,19)20/h6-9,13H,5,10H2,1-4H3,(H,21,23)/t13-/m0/s1 |
| InChI Key | YSLASSAESKIUFG-ZDUSSCGKSA-N |
| MDL Number | MFCD30472153 |
| Molecular Formula | C17H22F3NO7S |
| Molecular Weight | 441.4193 |
| SMILES | CCOC(=O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)NC(=O)OC(C)(C)C |
| Synonyms | (S)-ETHYL 2-((TERT-BUTOXYCARBONYL)AMINO)-3-(4-(((TRIFLUOROMETHYL)SULFONYL)OXY)PHENYL)PROPANOATE,
169158-01-4,
SCHEMBL919043,
YSLASSAESKIUFG-ZDUSSCGKSA-N,
MFCD30472153,
AKOS030628376,
ZINC114846063,
CS-0038349,
N-(tert-Butoxycarbonyl)-O-(trifluoromethylsulfonyl)-L-tyrosine ethyl ester,
ethyl (S)-2-tert-butoxycarbonylamino-3-(4-trifluoromethanesulfonyloxyphenyl)propionate,
(S)-Ethyl 2-((t-butoxycarbonyl)amino)-3-(4-(((trifluoromethyl)sulfonyl)oxy)phenyl)propanoate,
ethyl (alphaS)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(trifluoromethanesulfonyloxy)benzenepropionate,
CID10789275,
CID 10789275,
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| Complexity | 660 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 441.107g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 441.418g/mol |
| Monoisotopic Mass | 441.107g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 116A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
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Certificate of Analysis
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