Basic information
- CAS
60975-30-6- Standard SMILES
CCOc1ccc(C(CC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)C(=O)O)cc1- InChIKey
NWQNPTYLFZHSCR-YYDPCCRISA-N- Molecular formula
- C20H24N2O7S
- Average molar mass
- 436.5 g/mol
- Monoisotopic mass
- 436.13042228
Names & identifiers
- Preferred name
- 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-3-(4-ethoxyphenyl)-1-oxopropyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-
- IUPAC
- (2S,5R,6R)-6-[[3-carboxy-3-(4-ethoxyphenyl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Names & synonyms
60975-30-64-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-3-(4-ethoxyphenyl)-1-oxopropyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-RefChem:296518DTXSID20976455(2S,5R,6R)-6-{[3-Carboxy-3-(4-ethoxyphenyl)-1-hydroxypropylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid6-{[3-Carboxy-3-(4-ethoxyphenyl)-1-hydroxypropylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Database identifiers
- CAS
60975-30-6- PubChem CID
- 3045609
- DTXSID
DTXSID20976455
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 720
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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