Basic information
- Standard SMILES
C[C@@H](O)[C@H]1C(=O)N(C(C(=S)OCc2ccc([N+](=O)[O-])cc2)=C(Oc2cccc(C(=O)O)c2)C(=O)C(C)(C)C)[C@H]1Cl- InChIKey
QHOZYMXBDBPJIM-WNHYQHMGSA-N- Molecular formula
- C27H27ClN2O9S
- Average molar mass
- 591 g/mol
- Monoisotopic mass
- 590.1125793
Names & identifiers
- Preferred name
- 4-Nitrobenzyl 3-(3-carboxyphenoxy)-2-(4(S)-chloro-3(S)-(1(R)-hydroxyethyl)azetidin-2-on-1-yl)-3-trimethylacetylthiopropenoate
- IUPAC
- 3-[2-[(2S,3S)-2-chloro-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-5,5-dimethyl-1-[(4-nitrophenyl)methoxy]-4-oxo-1-sulfanylidenehex-2-en-3-yl]oxybenzoic acid
Names & synonyms
QHOZYMXBDBPJIM-WNHYQHMGSA-N4-Nitrobenzyl 3-(3-carboxyphenoxy)-2-(4(S)-chloro-3(S)-(1(R)-hydroxyethyl)azetidin-2-on-1-yl)-3-trimethylacetylthiopropenoate
Database identifiers
- PubChem CID
- 86743249
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 191 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 11
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,050
Related reactions
1 records
Compound notes
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