Basic information
- CAS
152684-54-3- Standard SMILES
Cc1ccc(CSC[C@H](N)C(=O)N(CCC(=O)O)C(=O)CC[C@H](N)C(=O)O)cc1- InChIKey
CBPVERYFFKJNMB-GJZGRUSLSA-N- Molecular formula
- C19H27N3O6S
- Average molar mass
- 425.5 g/mol
- Monoisotopic mass
- 425.16205658
Overview
has potency & selectivity in the inhibition of glutathione-S-transferase; structure given in first source
Names & identifiers
- Preferred name
- gamma-Glutaminyl-S-(4-methylbenzyl)cysteinyl-beta-alanine
- IUPAC
- (2S)-2-amino-5-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]-(2-carboxyethyl)amino]-5-oxopentanoic acid
- English name
- gamma-glutaminyl-S-(4-methylbenzyl)cysteinyl-beta-alanine
- Molecular formula
- C19H27N3O6S
- Molecular weight
- 425.5
Names & synonyms
GGBCA152684-54-3gamma-Glutaminyl-S-(4-methylbenzyl)cysteinyl-beta-alanineRefChem:142304DTXSID10934569gamma-Glutamyl-N-{S-[(4-methylphenyl)methyl]cysteinyl}-beta-alanineL-gamma-Glutamyl-N-{S-[(4-methylphenyl)methyl]-L-cysteinyl}-beta-alanineβ-Alanine, L-γ-glutamyl-S-[(4-methylphenyl)methyl]-L-cysteinyl- (9CI)
Database identifiers
- CAS
152684-54-3- PubChem CID
- 192604
- DTXSID
DTXSID10934569
Properties
Computed structural properties
- XLogP
- -4.9
- Topological polar surface area
- 189 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 12
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 580
Physicochemical properties
- Boiling point
- 804.513 · 804.513±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.317 · 1.317±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.214 · 2.214±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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