| CAS Number | 51246-37-8 |
| Catalog Number | AG00DF1Z(AGN-PC-0OBH9X) |
| Chemical Name | Ethacrynic Acid L-Cysteine Adduct |
| IUPAC Name | (2R)-2-amino-3-[2-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]butylsulfanyl]propanoic acid |
| InChI | InChI=1S/C16H19Cl2NO6S/c1-2-8(6-26-7-10(19)16(23)24)15(22)9-3-4-11(14(18)13(9)17)25-5-12(20)21/h3-4,8,10H,2,5-7,19H2,1H3,(H,20,21)(H,23,24)/t8?,10-/m0/s1 |
| InChI Key | MBVLLFXKDHUWAH-HTLJXXAVSA-N |
| MDL Number | MFCD28138477 |
| Molecular Formula | C16H19Cl2NO6S |
| Molecular Weight | 424.2962 |
| SMILES | CCC(CSC[C@H](N)C(=O)O)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl |
| Synonyms | Ethacrynic Acid L-Cysteine Adduct,
51246-37-8,
L-Cysteine, S-[2-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]butyl]-,
Cysteine-ethacrynic Acid Adduct,
Ethacrynic Acid-cysteine Complex,
SCHEMBL15285500,
CTK1E5262,
DTXSID50747716,
AKOS030240672,
ACM51246378,
FT-0667982,
S-[2-[2,3-Dichloro-4-(carboxymethoxy)benzoyl]butyl]-L-cysteine,
S-{2-[4-(Carboxymethoxy)-2,3-dichlorobenzoyl]butyl}-L-cysteine,
S-[2-[4-(Carboxymethoxy)-2,3-dichlorobenzoyl]butyl]-L-cysteine, Cysteine-ethacrynic Acid,
MBVLLFXKDHUWAH-HTLJXXAVSA-N,
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| Complexity | 509 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 423.031g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 424.289g/mol |
| Monoisotopic Mass | 423.031g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 152A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number