| CAS Number | 1009346-46-6 |
| Catalog Number | AG00902M(AGN-PC-0OQ63I) |
| Chemical Name | N-[(2,5-DIMETHYLPHENYL)SULFONYL]VALINE |
| IUPAC Name | 2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid |
| InChI | InChI=1S/C13H19NO4S/c1-8(2)12(13(15)16)14-19(17,18)11-7-9(3)5-6-10(11)4/h5-8,12,14H,1-4H3,(H,15,16) |
| InChI Key | RSFWLMSKHBUENF-UHFFFAOYSA-N |
| MDL Number | MFCD04444228 |
| Molecular Formula | C13H19NO4S |
| Molecular Weight | 285.3593 |
| SMILES | CC(C)C(NS(=O)(=O)c1cc(C)ccc1C)C(O)=O |
| Synonyms | ((2,5-dimethylphenyl)sulfonyl)valine,
1009346-46-6,
N-(2,5-Dimethylphenylsulfonyl)-DL-valine,
AC1OCDCQ,
AQ-390/42486790,
MFCD04444228,
AKOS000813717,
AKOS016375822,
MCULE-8173445838,
N-[(2,5-dimethylphenyl)sulfonyl]valine,
2-(2,5-dimethylphenylsulfonamido)-3-methylbutanoic acid,
F1565-0015,
2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid,
CID6916161,
|
| Complexity | 413 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 285.103g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 285.358g/mol |
| Monoisotopic Mass | 285.103g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 91.8A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number