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Basic information
- Standard SMILES
CC(=O)S[C@H]1C[C@@H](CC(=O)O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1- InChIKey
AXJOODBFZOXDJK-KBPBESRZSA-N- Molecular formula
- C16H18N2O7S
- Average molar mass
- 382.4 g/mol
- Monoisotopic mass
- 382.08347209
Names & identifiers
- Preferred name
- (2R,4S)-1-(p-Nitrobenzyloxycarbonyl)-2-carboxymethyl-4-acetylthiopyrrolidine
- IUPAC
- 2-[(2R,4S)-4-acetylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid
Names & synonyms
SCHEMBL9039568AXJOODBFZOXDJK-KBPBESRZSA-N(2R,4S)-1-(p-Nitrobenzyloxycarbonyl)-2-carboxymethyl-4-acetylthiopyrrolidine
Database identifiers
- PubChem CID
- 14830201
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 155 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 557
Related reactions
4 records
Compound notes
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