| CAS Number | 63570-43-4 |
| Catalog Number | AG00EGQJ(AGN-PC-0T938B) |
| Chemical Name | Boc-O-3-bromobenzyl-3,5-diiodo-L-tyrosine |
| IUPAC Name | (2S)-3-[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid |
| InChI | InChI=1S/C21H22BrI2NO5/c1-21(2,3)30-20(28)25-17(19(26)27)10-13-8-15(23)18(16(24)9-13)29-11-12-5-4-6-14(22)7-12/h4-9,17H,10-11H2,1-3H3,(H,25,28)(H,26,27)/t17-/m0/s1 |
| InChI Key | LQBZOEUOEXIJCY-KRWDZBQOSA-N |
| MDL Number | MFCD00037099 |
| Molecular Formula | C21H22BrI2NO5 |
| Molecular Weight | 702.1160 |
| SMILES | O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cc(I)c(c(c1)I)OCc1cccc(c1)Br |
| Synonyms | Boc-3,5-diiodo-tyr(3'-bromo-bzl)-OH,
63570-43-4,
Boc-O-3-bromobenzyl-3,5-diiodo-L-tyrosine,
C21H22BrI2NO5,
6240AH,
MFCD00037099,
ZINC150338753,
L-Tyrosine,O-[(3-bromophenyl)methyl]-N-[(1,1-dimethylethoxy)carbonyl]-3,5-diiodo-,
|
| Complexity | 576 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 700.877g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 702.122g/mol |
| Monoisotopic Mass | 700.877g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 84.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number