Basic information
- CAS
22131-71-1- Standard SMILES
CCCNC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C- InChIKey
MMBUCVYZVWXLFW-RVKKMQEKSA-N- Molecular formula
- C19H25N3O3S
- Average molar mass
- 375.5 g/mol
- Monoisotopic mass
- 375.16166284
Overview
lactam ring opened so inactive; used to detect penicillin allergy; compare with penicilloyl
Names & identifiers
- Preferred name
- Benzylpenicilloyl-n-propylamine
- IUPAC
- (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
- English name
- benzylpenicilloyl-n-propylamine
- Molecular formula
- C19H25N3O3S
- Molecular weight
- 375.49
Names & synonyms
Benzylpenicilloyl-n-propylamineBP-Propylamine22131-71-1DTXSID90176662RefChem:118996DTXCID5099153(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide(2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(2-PHENYLACETAMIDO)-N-PROPYL-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXAMIDE4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxamide, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-N-propyl-, (2S-(2alpha,5alpha,6beta))-4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxamide, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-N-propyl-, [2S-(2α,5α,6β)]- (9CI)
Database identifiers
- CAS
22131-71-1- PubChem CID
- 168024
- DTXSID
DTXSID90176662
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 574
Physicochemical properties
- Boiling point
- 695.6 · 695.6±55.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 13.61 · 13.61±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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