4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(phenoxyacetamido)-, methyl ester
Basic information
- CAS
2315-05-1- Standard SMILES
COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1(C)C- InChIKey
JYVSRPXYJNDSQP-VNHYZAJKSA-N- Molecular formula
- C17H20N2O5S
- Average molar mass
- 364.4 g/mol
- Monoisotopic mass
- 364.10929292
Names & identifiers
- Preferred name
- 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(phenoxyacetamido)-, methyl ester
- IUPAC
- methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Names & synonyms
Penicillin V, methyl ester2315-05-14-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(phenoxyacetamido)-, methyl esterPenicillin V methyl esterCHEMBL3114798SCHEMBL11292267DTXSID00945826JYVSRPXYJNDSQP-VNHYZAJKSA-N(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenoxy-acetylamino)-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid methyl ester(2S,5R,6R)-Methyl 3,3-dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylateMethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylateN-[2-(Methoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyethanimidic acid
Database identifiers
- CAS
2315-05-1- PubChem CID
- 638030
- DTXSID
DTXSID00945826- ChEMBL
CHEMBL3114798
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 561
Experimental & physicochemical properties
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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