5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((1-(4-butoxyphenyl)cyclobutyl)carbonyl)amino)-3-methyl-8-oxo-, (6R-trans)-
Basic information
- CAS
108098-24-4- Standard SMILES
CCCCOc1ccc(C2(C(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(C)CS[C@H]34)CCC2)cc1- InChIKey
UJJPOFIYCNSSCH-YLJYHZDGSA-N- Molecular formula
- C23H28N2O5S
- Average molar mass
- 444.5 g/mol
- Monoisotopic mass
- 444.17189317
Names & identifiers
- Preferred name
- 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((1-(4-butoxyphenyl)cyclobutyl)carbonyl)amino)-3-methyl-8-oxo-, (6R-trans)-
- IUPAC
- (6R,7R)-7-[[1-(4-butoxyphenyl)cyclobutanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Names & synonyms
BRN 56710625-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((1-(4-butoxyphenyl)cyclobutyl)carbonyl)amino)-3-methyl-8-oxo-, (6R-trans)-108098-24-4DTXSID40148394RefChem:304974DTXCID8070885(6R,7R)-7-[1-(4-Butoxyphenyl)cyclobutane-1-carboxamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Database identifiers
- CAS
108098-24-4- PubChem CID
- 3065461
- DTXSID
DTXSID40148394
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 770
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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