Basic information
- CAS
60947-82-2- Standard SMILES
CC(C)COc1ccc(C(CC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)C(=O)O)cc1- InChIKey
DIFAQMIHFZFVLQ-KTWXZFIHSA-N- Molecular formula
- C22H28N2O7S
- Average molar mass
- 464.5 g/mol
- Monoisotopic mass
- 464.16172241
Names & identifiers
- Preferred name
- 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-(carboxy-3-(4-(2-methylpropoxy)phenyl)-1-oxopropyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-
- IUPAC
- (2S,5R,6R)-6-[[3-carboxy-3-[4-(2-methylpropoxy)phenyl]propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Names & synonyms
60947-82-24-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-(carboxy-3-(4-(2-methylpropoxy)phenyl)-1-oxopropyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-RefChem:296514DTXSID30976406(2S,5R,6R)-6-({3-Carboxy-1-hydroxy-3-[4-(2-methylpropoxy)phenyl]propylidene}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid6-({3-Carboxy-1-hydroxy-3-[4-(2-methylpropoxy)phenyl]propylidene}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Database identifiers
- CAS
60947-82-2- PubChem CID
- 3045512
- DTXSID
DTXSID30976406
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 763
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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