Basic information
- CAS
77171-32-5- Standard SMILES
C[C@@H](O)[C@@H]1C(=O)N2[C@@H](C(=O)O)C(SCCN)=C[C@H]12- InChIKey
DZZINIRDDHWAGH-MTSNSDSCSA-N- Molecular formula
- C11H16N2O4S
- Average molar mass
- 272.32 g/mol
- Monoisotopic mass
- 272.08307817
Overview
devoid of antibacterial activity; structure in first source
Names & identifiers
- Preferred name
- delta(1)-Thienamycin
- IUPAC
- (2S,5S,6R)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylic acid
- English name
- delta(1)-thienamycin
- Molecular formula
- C11H16N2O4S
- Molecular weight
- 272.32
Names & synonyms
delta1-Thienamycindelta(1)-Thienamycin77171-32-51-Azabicyclo(3.2.0)hept-3-ene-2-carboxylic acid, 3-((2-aminoethyl)thio)-6-(1-hydroxyethyl)-7-oxo-, (2S-(2alpha,5alpha,6alpha(S*)))-RefChem:131656DTXSID40998432(2S,5S,6R)-3-[(2-aminoethyl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylic acid3-[(2-Aminoethyl)sulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylic acid1-Azabicyclo[3.2.0]hept-3-ene-2-carboxylic acid, 3-[(2-aminoethyl)thio]-6-(1-hydroxyethyl)-7-oxo-, [2S-[2α,5α,6α(S*)]]- (9CI)
Database identifiers
- CAS
77171-32-5- PubChem CID
- 196005
- DTXSID
DTXSID40998432
Properties
Computed structural properties
- XLogP
- -3.2
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 412
Physicochemical properties
- Boiling point
- 558.278 · 558.278±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.497 · 1.497±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.717 · 2.717±0.60(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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