Benzylpenicillin Impurity 3
Basic information
- CAS
817553-80-3- Standard SMILES
O=C[C@H](NC(=O)Cc1ccccc1)C(=O)O- InChIKey
MCIGTZUNWOGATJ-VIFPVBQESA-N- Molecular formula
- C11H11NO4
- Average molar mass
- 221.21 g/mol
Names & identifiers
- Preferred name
- Benzylpenicillin Impurity 3
- IUPAC
- (2S)-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid
- English name
- Benzylpenicillin Impurity 3
- Molecular formula
- C11H11NO4
- Molecular weight
- 221.21
Names & synonyms
Benzylpenicillin Impurity 3817553-80-3(S)-3-oxo-2-(2-phenylacetamido)propanoic acidPropanoic acid, 3-oxo-2-[(2-phenylacetyl)amino]-, (2S)-
Database identifiers
- CAS
817553-80-3
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 83.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 271
Physicochemical properties
- Boiling point
- 483.7 · 483.7±45.0 °C(Predicted)
- Density
- 1.301 · 1.301±0.06 g/cm3(Predicted)
- pka
- 2.57 · 2.57±0.10(Predicted)
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Compound notes
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