Basic information
- CAS
67007-79-8- Standard SMILES
CC[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC(C)=O)C[C@H]12- InChIKey
MHSNTZYKSLYGOM-RKDXNWHRSA-N- Molecular formula
- C13H18N2O4S
- Average molar mass
- 298.36 g/mol
- Monoisotopic mass
- 298.09872823
Overview
PS-5 is a member of carbapenems.
Names & identifiers
- Preferred name
- 3-(2-Acetamidoethyl)thio-6-ethyl-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid
- IUPAC
- (5R,6R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
- English name
- PS 5
- Molecular formula
- C13H18N2O4S
- Molecular weight
- 298.36
Names & synonyms
3-(2-Acetamidoethyl)thio-6-ethyl-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acidRefChem:910910PS-5PS 567007-79-8(5R,6R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid(+)-ps-5Antibiotic PS 5SCHEMBL11380174CHEBI:81037DTXSID70217204(5R,6R)-3-[(2-acetamidoethyl)sulfanyl]-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Show more names
(5R,6R)-3-[2-(Acetylamino)ethylthio]-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hepta-2-ene-2-carboxylic acid(5R,5β)-3-[[2-(Acetylamino)ethyl]thio]-6β-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[2-(acetylamino)ethyl]thio]-6-ethyl-7-oxo-, (5R,6R)-
C17370Q271549961-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((2-(acetylamino)ethyl)thio)-6-ethyl-7-oxo-, monosodium salt
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 489
Physicochemical properties
- Boiling point
- 573.6 · 573.6±50.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 4.33 · 4.33±0.40(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: PS-5 is a member of carbapenems.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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