| CAS Number | 87081-54-7 |
| Catalog Number | AG00H153(AGN-PC-0VAKA8) |
| Chemical Name | rel-(αR,βS)-β-(Acetylamino)-α-hydroxy-γ-oxobenzenebutanoic acid |
| IUPAC Name | (2S,3S)-3-acetamido-2-hydroxy-4-oxo-4-phenylbutanoic acid |
| InChI | InChI=1S/C12H13NO5/c1-7(14)13-9(11(16)12(17)18)10(15)8-5-3-2-4-6-8/h2-6,9,11,16H,1H3,(H,13,14)(H,17,18)/t9-,11+/m1/s1 |
| InChI Key | JRVRHJSMHHKUKE-KOLCDFICSA-N |
| MDL Number | MFCD09038737 |
| Molecular Formula | C12H13NO5 |
| Molecular Weight | 251.2353 |
| SMILES | C(C)(=O)N[C@@H]([C@H](C(=O)O)O)C(C1=CC=CC=C1)=O |
| Synonyms | 87081-54-7,
Threo-2-hydroxy-3-acetylamino-4-oxo-4-phenylbutanoic acid,
(2S,3S)-3-acetamido-2-hydroxy-4-oxo-4-phenylbutanoic acid,
THREO-(2RS)-3-ACETYLAMINO-2-HYDROXY-4-OXO-4-PHENYLBUTYRIC ACID,
ZINC39346636,
CS-0061063,
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| Complexity | 335 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 251.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 251.238g/mol |
| Monoisotopic Mass | 251.079g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 104A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number