Basic information
- Standard SMILES
Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O- InChIKey
UWYHMGVUTGAWSP-UHFFFAOYSA-N- Molecular formula
- C19H19N3O5S
- Average molar mass
- 401.4 g/mol
- Monoisotopic mass
- 401.10454189
Overview
3,3-dimethyl-6-[[(5-methyl-3-phenyl-4-isoxazolyl)-oxomethyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is a penicillin.
Names & identifiers
- Preferred name
- 3,3-Dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- IUPAC
- 3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Names & synonyms
3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid3,3-dimethyl-6-[[(5-methyl-3-phenyl-4-isoxazolyl)-oxomethyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidMPI-penicillin; MPi-PCOprea1_168564Oprea1_662776CHEMBL3305959SCHEMBL14126543CHEBI:94315DTXSID70859062EBC-97021STA013953AKOS000641644
Show more names
740789-23-5SR-01000316163SR-01000316163-1BRD-A03044413-236-01-3Q271661353,3-dimethyl-6-(5-methyl-3-phenyl-1,2-oxazole-4-amido)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid3,3-Dimethyl-6-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Database identifiers
- PubChem CID
- 4608
- DTXSID
DTXSID70859062- ChEMBL
CHEMBL3305959- ChEBI
CHEBI:94315
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 680
Experimental & physicochemical properties
LogP2.34
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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