Basic information
- CAS
62319-53-3- Standard SMILES
O=C(O)[C@H]1/C(=C\CO)O[C@@H]2CC(=O)N21- InChIKey
HZZVJAQRINQKSD-INJCQMSSSA-N- Molecular formula
- C8H9NO5
- Average molar mass
- 199.16 g/mol
- Monoisotopic mass
- 199.04807239
Overview
Isoclavulanic acid is a non-proteinogenic alpha-amino acid.
Names & identifiers
- Preferred name
- (2R,3E,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
- IUPAC
- (2R,3E,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Names & synonyms
Isoclavulanic acid62319-53-3DTXSID001121437(2R,3E,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid(2R,3E,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acidRefChem:149193DTXCID601552987C11833AC1NQXVMSureCN2292022SCHEMBL2292022CHEBI:29607
Show more names
CHEBI:94565AT36973BRD-K29627430-237-01-0Q27110175
Database identifiers
- CAS
62319-53-3- PubChem CID
- 5281002
- DTXSID
DTXSID001121437- ChEBI
CHEBI:29607- Nikkaji
- J1.018.185B、J2.777.589F
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 87.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 324
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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