| CAS Number | 63357-45-9 |
| Catalog Number | AG01BXVU(AGN-PC-0NJVL5) |
| Chemical Name | 2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid |
| IUPAC Name | 2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid |
| InChI | InChI=1S/C12H15NO5/c1-7(14)13-9(12(16)17)5-8-3-4-10(15)11(6-8)18-2/h3-4,6,9,15H,5H2,1-2H3,(H,13,14)(H,16,17) |
| InChI Key | UKDKTHYZLXZOSS-UHFFFAOYSA-N |
| MDL Number | MFCD19065467 |
| Molecular Formula | C12H15NO5 |
| Molecular Weight | 253.2512 |
| SMILES | COc1cc(ccc1O)CC(C(=O)O)NC(=O)C |
| Synonyms | N-Acetylvanilalanine,
63357-45-9,
(S)-2-Acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid,
2-ACETAMIDO-3-(4-HYDROXY-3-METHOXYPHENYL)PROPANOIC ACID,
N-acetyl-vanilalanine,
SCHEMBL11316963,
CHEBI:88403,
AKOS013465745,
|
| Complexity | 307 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 253.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 253.254g/mol |
| Monoisotopic Mass | 253.095g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 95.9A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.1 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number