| CAS Number | 221174-33-0 |
| Catalog Number | AG00BF3I |
| Chemical Name | Ethyl N5-((R)-3-(((4-bromophenyl)(hydroxy)carbamoyl)thio)-1-((2-ethoxy-2-oxoethyl)amino)-1-oxopropan-2-yl)-L-glutaminate hydrochloride |
| IUPAC Name | ethyl (2S)-2-amino-5-[[(2R)-3-[(4-bromophenyl)-hydroxycarbamoyl]sulfanyl-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride |
| InChI | InChI=1S/C21H29BrN4O8S.ClH/c1-3-33-18(28)11-24-19(29)16(25-17(27)10-9-15(23)20(30)34-4-2)12-35-21(31)26(32)14-7-5-13(22)6-8-14;/h5-8,15-16,32H,3-4,9-12,23H2,1-2H3,(H,24,29)(H,25,27);1H/t15-,16-;/m0./s1 |
| InChI Key | HFQRZRCYYQCUIG-MOGJOVFKSA-N |
| MDL Number | MFCD20270724 |
| Molecular Formula | C21H30BrClN4O8S |
| Molecular Weight | 613.9069 |
| SMILES | [C@@H](CSC(N(O)C1=CC=C(Br)C=C1)=O)(NC(CC[C@@H](C(OCC)=O)N)=O)C(NCC(OCC)=O)=O.Cl |
| Synonyms | Glyoxalase I inhibitor,
221174-33-0,
DTXSID80735348,
CS-0683,
HY-15167,
W-5825,
Ethyl (2S)-2-amino-5-({(2R)-3-{[(4-bromophenyl)(hydroxy)carbamoyl]sulfanyl}-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl}amino)-5-oxopentanoate--hydrogen chloride (1/1) (non-preferred name),
Glycine, L-|A-glutamyl-S-[[(4-bromophenyl)hydroxyamino]carbonyl]-L-cysteinyl-, diethyl ester, monohydrochloride (9CI),
L-gamma-Glutamyl-S-[[(4-bromophenyl)hydroxyamino]carbonyl]-L-cysteinylglycine diethyl ester monohydrochloride,
|
| Complexity | 736 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 612.066g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 613.905g/mol |
| Monoisotopic Mass | 612.066g/mol |
| Rotatable Bond Count | 16 |
| Topological Polar Surface Area | 203A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number