Basic information
- CAS
146712-97-2- Standard SMILES
CCOC(=O)CC[C@H](N)C(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)OCC- InChIKey
MBLRZZYRPQMWPT-IRXDYDNUSA-N- Molecular formula
- C21H30BrN3O6S
- Average molar mass
- 532.5 g/mol
- Monoisotopic mass
- 531.10387
Names & identifiers
- Preferred name
- S-4-bromobenzylglutathione diethyl ester
- IUPAC
- ethyl (4S)-4-amino-5-[[(2R)-3-[(4-bromophenyl)methylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
- English name
- S-4-bromobenzylglutathione diethyl ester
- Molecular formula
- C21H30BrN3O6S
- Molecular weight
- 532.45
Names & synonyms
S-Bbg-deeS-p-Bromobenzylglutathione diethyl esterS-4-Bromobenzylglutathione diethyl ester146712-97-2RefChem:180609Glycine, N-(S-((4-bromophenyl)methyl)-N-L-gamma-glutamyl-L-cysteinyl)-, diethyl esterDTXSID60932893(2S)-2-Amino-N-{(2R)-3-{[(4-bromophenyl)methyl]sulfanyl}-1-[(2-ethoxy-2-oxoethyl)imino]-1-hydroxypropan-2-yl}-5-ethoxy-5-oxopentanimidic acid2-Amino-N-(3-{[(4-bromophenyl)methyl]sulfanyl}-1-[(2-ethoxy-2-oxoethyl)imino]-1-hydroxypropan-2-yl)-5-ethoxy-5-oxopentanimidic acidGlycine, L-γ-glutamyl-S-[(4-bromophenyl)methyl]-L-cysteinyl-, diethyl ester (9CI)
Database identifiers
- CAS
146712-97-2- PubChem CID
- 44150554
- DTXSID
DTXSID60932893
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 162 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 16
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 616
Physicochemical properties
- Boiling point
- 718.5 · 718.5±60.0 °C(Predicted)
- Density
- 1.364 · 1.364±0.06 g/cm3(Predicted)
- pka
- 12.98 · 12.98±0.46(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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