Basic information
- Standard SMILES
O=C(NCCOC[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1- InChIKey
KRFICLGZRLDVDA-SFTDATJTSA-N- Molecular formula
- C23H26N4O9S
- Average molar mass
- 534.5 g/mol
- Monoisotopic mass
- 534.14204959
Names & identifiers
- Preferred name
- (2S,4S)-4-mercapto-1-(4-nitrobenzyloxycarbonyl)-2-[2-(4-nitrobenzyloxycarbonylamino)ethyloxymethyl] pyrrolidine
- IUPAC
- (4-nitrophenyl)methyl (2S,4S)-2-[2-[(4-nitrophenyl)methoxycarbonylamino]ethoxymethyl]-4-sulfanylpyrrolidine-1-carboxylate
Names & synonyms
SCHEMBL9520697KRFICLGZRLDVDA-SFTDATJTSA-N(2S,4S)-4-mercapto-1-(4-nitrobenzyloxycarbonyl)-2-[2-(4-nitrobenzyloxycarbonylamino)ethyloxymethyl] pyrrolidine
Database identifiers
- PubChem CID
- 57230624
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 170 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 11
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 777
Related reactions
2 records
Compound notes
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