| CAS Number | 1008673-55-9 |
| Catalog Number | AG008TQ0(AGN-PC-0LNT59) |
| Chemical Name | 4-(Methylthio)-2-((4-(morpholinosulfonyl)-2-nitrophenyl)amino)butanoic acid |
| IUPAC Name | 4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid |
| InChI | InChI=1S/C15H21N3O7S2/c1-26-9-4-13(15(19)20)16-12-3-2-11(10-14(12)18(21)22)27(23,24)17-5-7-25-8-6-17/h2-3,10,13,16H,4-9H2,1H3,(H,19,20) |
| InChI Key | SRQVPUSHNDVRPW-UHFFFAOYSA-N |
| MDL Number | MFCD03952576 |
| Molecular Formula | C15H21N3O7S2 |
| Molecular Weight | 419.4731 |
| SMILES | O=C(O)C(NC1=CC=C(S(=O)(N2CCOCC2)=O)C=C1[N+]([O-])=O)CCSC |
| Synonyms | 4-Methylsulfanyl-2-[4-(morpholine-4-sulfonyl)-2-nitro-phenylamino]-butyric acid,
1008673-55-9,
4-(methylsulfanyl)-2-{[4-(morpholine-4-sulfonyl)-2-nitrophenyl]amino}butanoic acid,
4-(Methylthio)-2-((4-(morpholinosulfonyl)-2-nitrophenyl)amino)butanoic acid,
(2S)-4-(METHYLSULFANYL)-2-{[4-(MORPHOLINE-4-SULFONYL)-2-NITROPHENYL]AMINO}BUTANOIC ACID,
1212146-22-9,
AC1Q4HDD,
AC1NQ3Q5,
CTK7B5809,
AKOS027427046,
MCULE-6686961343,
NE12619,
EN300-04695,
SR-01000037196,
J-000242,
SR-01000037196-1,
4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid,
CID5169129,
4-methylsulfanyl-2-[(4-morpholin-4-ylsulfonyl-2-nitro-phenyl)amino]butanoic Acid,
|
| Complexity | 614 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 419.082g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 419.467g/mol |
| Monoisotopic Mass | 419.082g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 175A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number