| Canonical Smiles | CC1=CC=C(C=C1)S(=O)(=O)NC(C)C(=O)OC |
|---|---|
| IUPAC Name | methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate |
| InChIKey | ZACCMBDKBQLRAM-VIFPVBQESA-N |
| INCHI | 1S/C11H15NO4S/c1-8-4-6-10(7-5-8)17(14,15)12-9(2)11(13)16-3/h4-7,9,12H,1-3H3/t9-/m0/s1 |
| Isomeric SMILES | CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](C)C(=O)OC |
| PubChem CID | 10377760 |
| Molecular Weight | 257.31 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acid esters |
| Alternative Parents | P-toluenesulfonamides Alanine and derivatives Benzenesulfonamides Benzenesulfonyl compounds Organosulfonamides Methyl esters Aminosulfonyl compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alpha-amino acid ester - P-toluenesulfonamide - Alanine or derivatives - Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - Toluene - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Methyl ester - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organosulfur compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
| External Descriptors | Not available |
| Molecular Weight | 257.310 g/mol |
|---|---|
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 257.072 Da |
| Monoisotopic Mass | 257.072 Da |
| Topological Polar Surface Area | 80.900 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 352.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
