| CAS Number | 218769-47-2 |
| Catalog Number | AG00I48X(AGN-PC-0WOHG6) |
| Chemical Name | (2S)-3-[3,5-Dibromo-4-(phenylmethoxy)phenyl]-2-[(tert-butoxy)carbonylamino]propanoic acid |
| IUPAC Name | (2S)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid |
| InChI | InChI=1S/C21H23Br2NO5/c1-21(2,3)29-20(27)24-17(19(25)26)11-14-9-15(22)18(16(23)10-14)28-12-13-7-5-4-6-8-13/h4-10,17H,11-12H2,1-3H3,(H,24,27)(H,25,26)/t17-/m0/s1 |
| InChI Key | FIDRCCMPVDNMJC-KRWDZBQOSA-N |
| MDL Number | MFCD00076992 |
| Molecular Formula | C21H23Br2NO5 |
| Molecular Weight | 529.2190 |
| SMILES | O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cc(Br)c(c(c1)Br)OCc1ccccc1 |
| Synonyms | 218769-47-2,
(2S)-3-[3,5-DIBROMO-4-(PHENYLMETHOXY)PHENYL]-2-[(TERT-BUTOXY)CARBONYLAMINO]PROPANOIC ACID,
(S)-3-(4-(Benzyloxy)-3,5-dibromophenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid,
ZINC2555052,
KM5663,
MFCD00076992,
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| Complexity | 536 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 528.992g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 529.225g/mol |
| Monoisotopic Mass | 526.994g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 84.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number