| CAS Number | 1009228-47-0 |
| Catalog Number | AG019JR9 |
| Chemical Name | 4-carbamoyl-2-(3,4-dimethylbenzenesulfonamido)butanoic acid |
| IUPAC Name | 5-amino-2-[(3,4-dimethylphenyl)sulfonylamino]-5-oxopentanoic acid |
| InChI | InChI=1S/C13H18N2O5S/c1-8-3-4-10(7-9(8)2)21(19,20)15-11(13(17)18)5-6-12(14)16/h3-4,7,11,15H,5-6H2,1-2H3,(H2,14,16)(H,17,18) |
| InChI Key | NMXOUNKQTBTTJA-UHFFFAOYSA-N |
| MDL Number | MFCD05267035 |
| Molecular Formula | C13H18N2O5S |
| Molecular Weight | 314.3574 |
| SMILES | CC1=C(C)C=C(S(NC(C(O)=O)CCC(N)=O)(=O)=O)C=C1 |
| Synonyms | 4-carbamoyl-2-(3,4-dimethylbenzenesulfonamido)butanoic acid,
5-amino-2-{[(3,4-dimethylphenyl)sulfonyl]amino}-5-oxopentanoic acid,
EN300-10182,
1009228-47-0,
AC1Q2DUK,
AC1MR8R7,
CTK7D3161,
AKOS008010875,
MCULE-4171186658,
NE44217,
SR-01000051171,
SR-01000051171-1,
5-amino-2-[(3,4-dimethylphenyl)sulfonylamino]-5-oxopentanoic acid,
CID3464299,
4-carbamoyl-2-[(3,4-dimethylphenyl)sulfonylamino]butanoic Acid,
|
| Complexity | 485 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 314.094g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 314.356g/mol |
| Monoisotopic Mass | 314.094g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 135A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number