| CAS Number | 1032040-46-2 |
| Catalog Number | AG019PBC |
| Chemical Name | 2-[(4-tert-Butylbenzoyl)amino]-4-(methylsulfonyl)butanoic acid |
| IUPAC Name | 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfonylbutanoic acid |
| InChI | InChI=1S/C16H23NO5S/c1-16(2,3)12-7-5-11(6-8-12)14(18)17-13(15(19)20)9-10-23(4,21)22/h5-8,13H,9-10H2,1-4H3,(H,17,18)(H,19,20) |
| InChI Key | NUHXLIGAMZXDEO-UHFFFAOYSA-N |
| MDL Number | MFCD09040348 |
| Molecular Formula | C16H23NO5S |
| Molecular Weight | 341.4225 |
| SMILES | CC(C1=CC=C(C(NC(C(O)=O)CCS(C)(=O)=O)=O)C=C1)(C)C |
| Synonyms | 2-[(4-tert-butylphenyl)formamido]-4-methanesulfonylbutanoic acid,
1032040-46-2,
2-[(4-tert-butylbenzoyl)amino]-4-(methylsulfonyl)butanoic acid,
AC1Q1LY0,
CTK7I4878,
AKOS033872329,
MCULE-2063193772,
NE21805,
EN300-23084,
Z235463248,
|
| Complexity | 522 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 341.13g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 341.422g/mol |
| Monoisotopic Mass | 341.13g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 109A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number