| CAS Number | 123658-06-0 |
| Catalog Number | AG009FGO(AGN-PC-050RBL) |
| Chemical Name | 2,2'-((3,3'-Disulfanediylbis(2-benzylpropanoyl))bis(azanediyl))diacetic acid |
| IUPAC Name | 2-[[2-benzyl-3-[[2-benzyl-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid |
| InChI | InChI=1S/C24H28N2O6S2/c27-21(28)13-25-23(31)19(11-17-7-3-1-4-8-17)15-33-34-16-20(24(32)26-14-22(29)30)12-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,25,31)(H,26,32)(H,27,28)(H,29,30) |
| InChI Key | QGHBJQCOYUZBCX-UHFFFAOYSA-N |
| Molecular Formula | C24H28N2O6S2 |
| Molecular Weight | 504.6189 |
| SMILES | O=C(O)CNC(=O)C(CSSCC(C(=O)NCC(=O)O)CC=1C=CC=CC1)CC=2C=CC=CC2 |
| UNII | HR9WVE18MH |
| Synonyms | Thiorphan Disulfide,
UNII-HR9WVE18MH,
HR9WVE18MH,
123658-06-0,
Racecadotril impurity D [EP],
5,10-Dibenzyl-4,11-dioxo-7,8-dithia-3,12-diazatetradecanedioic acid,
|
| Complexity | 610 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 504.139g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 504.616g/mol |
| Monoisotopic Mass | 504.139g/mol |
| Rotatable Bond Count | 15 |
| Topological Polar Surface Area | 183A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number