| CAS Number | 1397002-40-2 |
| Catalog Number | AG019GOH |
| Chemical Name | 3-Methyl-2-{[3-(morpholine-4-sulfonyl)phenyl]formamido}butanoic acid |
| IUPAC Name | 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoic acid |
| InChI | InChI=1S/C16H22N2O6S/c1-11(2)14(16(20)21)17-15(19)12-4-3-5-13(10-12)25(22,23)18-6-8-24-9-7-18/h3-5,10-11,14H,6-9H2,1-2H3,(H,17,19)(H,20,21) |
| InChI Key | XDZCJZJVUIMYOF-UHFFFAOYSA-N |
| MDL Number | MFCD03950723 |
| Molecular Formula | C16H22N2O6S |
| Molecular Weight | 370.4207 |
| SMILES | CC(C(C(O)=O)NC(C1=CC(S(N2CCOCC2)(=O)=O)=CC=C1)=O)C |
| Synonyms | 3-methyl-2-{[3-(morpholine-4-sulfonyl)phenyl]formamido}butanoic acid,
1397002-40-2,
3-Methyl-2-[3-(morpholine-4-sulfonyl)-benzoylamino]-butyric acid,
956261-04-4,
(2S)-3-methyl-2-{[3-(morpholine-4-sulfonyl)phenyl]formamido}butanoic acid,
AC1N8TQ8,
AC1Q1O5O,
CTK7F7823,
3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoic Acid,
AKOS000114876,
MCULE-7941520150,
NE24345,
EN300-00650,
Z85884621,
CID4349880,
|
| Complexity | 580 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 370.12g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 370.42g/mol |
| Monoisotopic Mass | 370.12g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 121A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number