| CAS Number | 63219-55-6 |
| Catalog Number | AG00EJSZ(AGN-PC-0T7HCF) |
| Chemical Name | Benzyl (2S)-2-aminohexanoate toluene-4-sulfonic acid salt |
| IUPAC Name | benzyl (2S)-2-aminohexanoate;4-methylbenzenesulfonic acid |
| InChI | InChI=1S/C13H19NO2.C7H8O3S/c1-2-3-9-12(14)13(15)16-10-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,12H,2-3,9-10,14H2,1H3;2-5H,1H3,(H,8,9,10)/t12-;/m0./s1 |
| InChI Key | XJHIQHCDQIIQCQ-YDALLXLXSA-N |
| MDL Number | MFCD27957345 |
| Molecular Formula | C20H27NO5S |
| Molecular Weight | 393.4971 |
| SMILES | CCCC[C@@H](C(=O)OCC1=CC=CC=C1)N.CC1=CC=C(C=C1)S(=O)(=O)O |
| Synonyms | benzyl (2S)-2-aminohexanoate; toluene-4-sulfonic acid salt,
63219-55-6,
SCHEMBL7274648,
KS-00002BCX,
AKOS022170586,
SS-4765,
OR310549,
Benzyl (2S)-2-aminohexanoate toluene-4-sulfonic acid salt,
|
| Complexity | 406 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 393.161g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 393.498g/mol |
| Monoisotopic Mass | 393.161g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 115A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number