| CAS Number | 480439-73-4 |
| Catalog Number | AG00DGT2(AGN-PC-0RYADC) |
| Chemical Name | (3S)-3-[[3-[[4-(TRIFLUOROMETHYL)BENZOYL]AMINO]PHENYL]METHOXY]-L-ASPARTIC ACID |
| IUPAC Name | (2S,3S)-2-amino-3-[[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid |
| InChI | InChI=1S/C19H17F3N2O6/c20-19(21,22)12-6-4-11(5-7-12)16(25)24-13-3-1-2-10(8-13)9-30-15(18(28)29)14(23)17(26)27/h1-8,14-15H,9,23H2,(H,24,25)(H,26,27)(H,28,29)/t14-,15-/m0/s1 |
| InChI Key | LPWONNPEPDHEAI-GJZGRUSLSA-N |
| MDL Number | MFCD09971089 |
| Molecular Formula | C19H17F3N2O6 |
| Molecular Weight | 426.3433 |
| SMILES | N(C1C=CC=C(CO[C@H](C(=O)O)[C@H](N)C(=O)O)C=1)C(C1C=CC(C(F)(F)F)=CC=1)=O |
| Synonyms | (2S,3S)-3-(3-(4-(trifluoromethyl)benzoylamino)benzyloxy)aspartate,
TFB-TBOA,
TFB-TBOA,
480439-73-4,
(3S)-3-[[3-[[4-(TRIFLUOROMETHYL)BENZOYL]AMINO]PHENYL]METHOXY]-L-ASPARTIC ACID,
CHEMBL1257519,
(2S,3S)-2-amino-3-(3-(4-(trifluoromethyl)benzamido)benzyloxy)succinic acid,
(2~{s},3~{s})-2-Azanyl-3-[[3-[[4-(Trifluoromethyl)phenyl]carbonylamino]phenyl]methoxy]butanedioic Acid,
SCHEMBL2490489,
BDBM50327884,
ZINC35636045,
AKOS024457151,
7O9,
-3-[[3-[[4- BENZOYL]AMINO]PHENYL]METHOXY]-L-ASPARTICACID,
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| Complexity | 622 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 426.104g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 426.348g/mol |
| Monoisotopic Mass | 426.104g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 139A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.7 |
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Certificate of Analysis
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