| CAS Number | 946505-84-6 |
| Catalog Number | AG00IIF3 |
| Chemical Name | 2-(N-Isobutyl-3,5-dimethylisoxazole-4-sulfonamido)acetic acid |
| IUPAC Name | 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-(2-methylpropyl)amino]acetic acid |
| InChI | InChI=1S/C11H18N2O5S/c1-7(2)5-13(6-10(14)15)19(16,17)11-8(3)12-18-9(11)4/h7H,5-6H2,1-4H3,(H,14,15) |
| InChI Key | NEMDKTXQNBDISJ-UHFFFAOYSA-N |
| MDL Number | MFCD09998228 |
| Molecular Formula | C11H18N2O5S |
| Molecular Weight | 290.3360 |
| SMILES | CC(C)CN(CC(O)=O)S(=O)(=O)C1=C(C)ON=C1C |
| Synonyms | 2-(N-ISOBUTYL-3,5-DIMETHYLISOXAZOLE-4-SULFONAMIDO)ACETIC ACID,
946505-84-6,
SCHEMBL2286117,
CTK6A8188,
AR3128,
MFCD09998228,
ZINC35287382,
AKOS011308751,
AS-45528,
|
| Complexity | 417 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 290.094g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 290.334g/mol |
| Monoisotopic Mass | 290.094g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 109A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
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Certificate of Analysis
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