4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((2-phenoxyacetyl)amino)-, 4-oxide, (2S,5R,6R)-
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Basic information
- CAS
33069-20-4- Standard SMILES
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1=O- InChIKey
DNPOVSLJNLLGMA-SJUANORRSA-N- Molecular formula
- C16H18N2O6S
- Average molar mass
- 366.4 g/mol
- Monoisotopic mass
- 366.08855747
Names & identifiers
- Preferred name
- 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((2-phenoxyacetyl)amino)-, 4-oxide, (2S,5R,6R)-
- IUPAC
- (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- English name
- [2S-(2alpha,5alpha,6beta)]-3,3-dimethyl-7-oxo-6-(phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4-oxide
- Molecular formula
- C16H18N2O6S
- Molecular weight
- 366.38892
Names & synonyms
Penicillin V sulfoxide4888-90-88292WCQ5MARefChem:170914225-507-64-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3,3-DIMETHYL-7-OXO-6-((2-PHENOXYACETYL)AMINO)-, 4-OXIDE, (2S,5R,6R)-Penicillin V beta-sulfoxidePenicillin V alpha-sulfoxidePenicillin Impurity 5[2S-(2alpha,5alpha,6beta)]-3,3-dimethyl-7-oxo-6-(phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4-oxide0IE0RLU58FPenicillin V sulfoxide, (R)-
Show more names
[2S-(2α,5α,6β)]-3,3-dimethyl-7-oxo-6-(phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4-oxide(2S,5S,6R)-3,3-Dimethyl-7-oxo-6α-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2β-carboxylic acid-4-oxide(2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[2-(phenoxy)ethanoylamino]-4$l^{4}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid(2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(phenoxy)acetyl]amino]-4$l^{4}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Properties
Computed structural propertiesFilling in
- XLogP
- 0.8
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 616
Physicochemical properties
- Melting point
- 167 · 167-168 °C (decomp)
- Boiling point
- 780.2 · 780.2±60.0 °C(Predicted)
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- pka
- 2.61 · 2.61±0.60(Predicted)
- FDA UNII
- 8292 WCQ5MA · 8292WCQ5MA
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
1 records
Compound notes
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