| CAS Number | 266359-93-7 |
| Catalog Number | AG00BF4F(AGN-PC-0R2LXH) |
| Chemical Name | Reparixin L-lysine |
| IUPAC Name | (2S)-2,6-diaminohexanoic acid;(2R)-2-[4-(2-methylpropyl)phenyl]-N-methylsulfonylpropanamide |
| InChI | InChI=1S/C14H21NO3S.C6H14N2O2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18;7-4-2-1-3-5(8)6(9)10/h5-8,10-11H,9H2,1-4H3,(H,15,16);5H,1-4,7-8H2,(H,9,10)/t11-;5-/m10/s1 |
| InChI Key | JEJFWWFZAQBZMJ-GVKMLHTLSA-N |
| MDL Number | MFCD07772189 |
| Molecular Formula | C20H35N3O5S |
| Molecular Weight | 429.5740 |
| SMILES | CS(NC([C@H](C)C1=CC=C(CC(C)C)C=C1)=O)(=O)=O.OC([C@@H](N)CCCCN)=O |
| Synonyms | Reparixin L-lysine salt,
Reparixin (L-lysine salt),
266359-93-7,
Reparixin L-lysine,
Repertaxin L-lysine salt,
CHEMBL1527147,
DTXSID80433019,
CS-1380,
HY-15252,
W-5352,
reparixin,
C20H35N3O5S,
CID9932389,
NCGC00165968-01,
A15219,
(2S)-2,6-diaminohexanoic acid;(2R)-2-[4-(2-methylpropyl)phenyl]-N-methylsulfonylpropanamide,
IUPAC: 2,6-diaminohexanoic Acid; (2R)-2-[4-(2-methylpropyl)phenyl]-N-methylsulfonyl-propanamide,
|
| Complexity | 495 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 429.23g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 429.576g/mol |
| Monoisotopic Mass | 429.23g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 161A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number