Tobicillin
Basic information
- CAS
151287-22-8- Standard SMILES
CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1- InChIKey
MGKUHWMKIYHWOJ-AOHZBQACSA-N- Molecular formula
- C27H30N2O6S
- Average molar mass
- 510.6 g/mol
- Monoisotopic mass
- 510.18245785
Overview
Tobicillin is a penicillin.
Names & identifiers
- Preferred name
- Tobicillin
- IUPAC
- [3-(2-methylpropanoyloxymethyl)phenyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
- English name
- Tobicillin
- Molecular formula
- C27H30N2O6S
- Molecular weight
- 510.6
Names & synonyms
Tobicillin151287-22-8Tobicillin [INN]DTXSID30576482P43Z53ESB[3-(2-methylpropanoyloxymethyl)phenyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylateUNII-2P43Z53ESBTobicillinaTobicillineTobicillin (JAN/INN)TOBICILLIN [JAN]SCHEMBL2109819
Show more names
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-, 3-[(2-methyl-1-oxopropoxy)methyl]phenyl ester
CHEMBL2105430DTXCID4031437CHEBI:32235Tox21_113948NCGC00262957-013-{[(2-methylpropanoyl)oxy]methyl}phenyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylateCAS-151287-22-8NS00123432
Database identifiers
- CAS
151287-22-8- PubChem CID
- 216265
- DTXSID
DTXSID3057648- ChEMBL
CHEMBL2105430- ChEBI
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 127 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 855
Physicochemical properties
- Boiling point
- 700.8 · 700.8±60.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 13.51 · 13.51±0.60(Predicted)
- FDA UNII
- 2 P43Z53ESB · 2P43Z53ESB
Chemistry & industry
Additional notes
DefinitionChEBI: Tobicillin is a penicillin.
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Compound notes
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