Basic information
- CAS
58569-36-1- Standard SMILES
CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O- InChIKey
JETQIUPBHQNHNZ-OAYJICASSA-N- Molecular formula
- C16H18N2O7S2
- Average molar mass
- 414.5 g/mol
- Monoisotopic mass
- 414.05554326
Overview
Sulbenicillin is a penicillin antibiotic having a 6beta-[phenyl(sulfo)acetamido] side-chain. It is a conjugate acid of a sulbenicillin(2-).
Names & identifiers
- Preferred name
- (2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[phenyl(sulfo)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- IUPAC
- (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- English name
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-, (2S,5R,6R)-
- Molecular formula
- C16H18N2O7S2
- Molecular weight
- 414.45
Names & synonyms
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[phenyl(sulfo)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid34779-28-7.alpha.-sulfobenzylpenicillinSCHEMBL34380CHEMBL1256734GTPL12273DTXSID2087337958569-36-1(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenyl-2-sulfoacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidD08534Q3976817(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[2-phenyl(sulfo)acetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Show more names
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-, (2S,5R,6R)-
Database identifiers
- CAS
58569-36-1- PubChem CID
- 39031
- DTXSID
DTXSID20873379- ChEMBL
CHEMBL1256734- ChEBI
CHEBI:9322- Nikkaji
- J20.454D
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 175 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 755
Physicochemical properties
- Density
- 1 · 1+-.0.1 g/cm3(Predicted)
- pka
- 0.28 · 0.28±0.50(Predicted)
Chemistry & industry
Suppliers1 total
山东子易医药有限公司13173053288 · [email protected]
Additional notes
DefinitionChEBI: Sulbenicillin is a penicillin antibiotic having a 6beta-[phenyl(sulfo)acetamido] side-chain. It is a conjugate acid of a sulbenicillin(2-).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…