(2S,5R,6R)-3,3-Dimethyl-6-[[2-(2-naphthalenylthio)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Basic information
- CAS
900498-94-4- Standard SMILES
CC1(C)S[C@@H]2[C@H](NC(=O)CSc3ccc4ccccc4c3)C(=O)N2[C@H]1C(=O)O- InChIKey
XDEMQJACIHKSQU-SOLBZPMBSA-N- Molecular formula
- C20H20N2O4S2
- Average molar mass
- 416.5 g/mol
- Monoisotopic mass
- 416.08644947
Names & identifiers
- Preferred name
- (2S,5R,6R)-3,3-Dimethyl-6-[[2-(2-naphthalenylthio)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- IUPAC
- (2S,5R,6R)-3,3-dimethyl-6-[(2-naphthalen-2-ylsulfanylacetyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Names & synonyms
DTXSID101104763(2S,5R,6R)-3,3-Dimethyl-6-[[2-(2-naphthalenylthio)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid900498-94-4
Database identifiers
- CAS
900498-94-4- PubChem CID
- 165367016
- DTXSID
DTXSID101104763
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 671
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Compound notes
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