| CAS Number | 174568-92-4 |
| Catalog Number | AG00ABS4(AGN-PC-0QAKIJ) |
| Chemical Name | Glyoxalase I inhibitor (free base) |
| 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 |
| InChI | InChI=1S/C21H29BrN4O8S/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)/t15-,16-/m0/s1 |
| InChI Key | PYPKSBBTQSNXLR-HOTGVXAUSA-N |
| MDL Number | MFCD29924004 |
| Molecular Formula | C21H29BrN4O8S |
| Molecular Weight | 577.4460 |
| SMILES | [C@@H](N)(C(OCC)=O)CCC(=O)N[C@@H](CSC(N(O)C1C=CC(Br)=CC=1)=O)C(=O)NCC(OCC)=O |
| Synonyms | Glyoxalase I inhibitor (free base),
174568-92-4,
Glyoxalase I inhibitor free base,
HY-15167A,
ZINC26387435,
AKOS030526657,
CS-5418,
L-gammaGlu-S-[Hydroxy(4-bromophenyl)carbamoyl]-L-Cys-Gly-OHdiethyl,
|
| Complexity | 736 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 576.089g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 577.447g/mol |
| Monoisotopic Mass | 576.089g/mol |
| Rotatable Bond Count | 16 |
| Topological Polar Surface Area | 203A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number