Benzylpenicillenic acid
Basic information
- CAS
3264-88-8- Standard SMILES
CC(C)(S)C(N=Cc1nc(Cc2ccccc2)oc1O)C(=O)O- InChIKey
WGIWOHWWPXKJMS-UHFFFAOYSA-N- Molecular formula
- C16H18N2O4S
- Average molar mass
- 334.4 g/mol
- Monoisotopic mass
- 334.09872823
Overview
See also: Benzylpenicillenic acid (annotation moved to).
Names & identifiers
- Preferred name
- Benzylpenicillenic acid
- IUPAC
- 2-[(2-benzyl-5-hydroxy-1,3-oxazol-4-yl)methylideneamino]-3-methyl-3-sulfanylbutanoic acid
- English name
- benzylpenicillenic acid
- Molecular formula
- C16H18N2O4S
- Molecular weight
- 334.39
Names & synonyms
Benzylpenicillenic acid3264-88-8Valine, 3-mercapto-N-((5-oxo-2-(phenylmethyl)-4(5H)-oxazolylidene)methyl)-2-[(2-benzyl-5-hydroxy-1,3-oxazol-4-yl)methylideneamino]-3-methyl-3-sulfanylbutanoic acid2-(((2-Benzyl-5-oxooxazol-4(5H)-ylidene)methyl)amino)-3-mercapto-3-methylbutanoic acidBenzylpenicillin CP Impurity IDTXSID001313604Benzylpenicillin Sodium Cp Impurity IBenzylpenicillin Sodium Cp Impurity 4; Benzylpenicillenic Acid3-Mercapto-N-[[5-oxo-2-(phenylmethyl)-4(5H)-oxazolylidene]methyl]valineN-[(2-Benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanylvaline(E)-2-(((2-benzyl-5-oxooxazol-4(5H)-ylidene)methyl)amino)-3-mercapto-3-methylbutanoic acid
Show more names
Penicillin CP Impurity4-[[(1-Carboxy-2-mercapD-BENZYLPENICILLENICACID2-Benzylpenicillenic AcidPenicillin Impurity I(CP)Benzylpenicillin Impurity 24Benzylpenicillin sodium CP Impurity 4Benzylpenicillin DL-Benzylpenicillenic AcidN-[(2-Benzyl-5-oxo-2-oxazolin-4-ylidene)methyl]-3-mercapto-valine
Database identifiers
- CAS
3264-88-8- PubChem CID
- 65117
- DTXSID
DTXSID001313604
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 96.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 438
Physicochemical properties
- Boiling point
- 482.9 · 482.9±55.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 11 · 11.00±0.10(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: A penicillenic acid having a benzyl substituent at the 2-position on the oxazolone ring.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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