| CAS Number | 210557-95-2 |
| Catalog Number | AG00BIFV(AGN-PC-0WACES) |
| Chemical Name | Ac-Tyr-OMe H2O |
| IUPAC Name | methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate |
| InChI | InChI=1S/C12H15NO4.H2O/c1-8(14)13-11(12(16)17-2)7-9-3-5-10(15)6-4-9;/h3-6,11,15H,7H2,1-2H3,(H,13,14);1H2/t11-;/m0./s1 |
| InChI Key | PGFUTSKWMKEEKA-MERQFXBCSA-N |
| MDL Number | MFCD00080844 |
| Molecular Formula | C12H17NO5 |
| Molecular Weight | 255.2671 |
| SMILES | COC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C.O |
| Synonyms | Ac-Tyr-OMe H2O,
210557-95-2,
(S)-Methyl 2-acetamido-3-(4-hydroxyphenyl)propanoate hydrate,
MFCD06795762,
|
| Complexity | 272 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 255.111g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 255.27g/mol |
| Monoisotopic Mass | 255.111g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 76.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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