| CAS Number | 546115-43-9 |
| Catalog Number | AG00DJ99(AGN-PC-0SHO21) |
| Chemical Name | (S)-Methyl 3-(3-bromophenyl)-2-((tert-butoxycarbonyl)amino)propanoate |
| IUPAC Name | methyl (2S)-3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate |
| InChI | InChI=1S/C15H20BrNO4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-6-5-7-11(16)8-10/h5-8,12H,9H2,1-4H3,(H,17,19)/t12-/m0/s1 |
| InChI Key | JHHCHYFRSFBCIU-LBPRGKRZSA-N |
| MDL Number | MFCD22418905 |
| Molecular Formula | C15H20BrNO4 |
| Molecular Weight | 358.2276 |
| SMILES | [C@@H](Cc1cc(Br)ccc1)(NC(=O)OC(C)(C)C)C(=O)OC |
| Synonyms | 3-bromo-n-boc-l-phenylalanine methyl ester,
546115-43-9,
SCHEMBL2346578,
JHHCHYFRSFBCIU-LBPRGKRZSA-N,
ZINC97756840,
Methyl 3-bromo-N-(tert-butoxycarbonyl)-L-phenylalaninate,
(S)-methyl 3-(3-bromophenyl)-2-((tert-butoxycarbonyl)amino)propanoate,
(S)-3-(3-Bromo-phenyl)-2-tert-butoxycarbonylamino-propionic acid methyl ester,
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| Complexity | 367 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 357.058g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 358.232g/mol |
| Monoisotopic Mass | 357.058g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 64.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number