Completing data — usually done within a minute
Basic information
- CAS
11039-68-2- Standard SMILES
CC1(C)SC(C(NC(=O)Cc2ccccc2)C(=O)O)NC1C(=O)O- InChIKey
HCYWNSXLUZRKJX-UHFFFAOYSA-N- Molecular formula
- C16H20N2O5S
- Average molar mass
- 352.4 g/mol
- Monoisotopic mass
- 352.10929274
Names & identifiers
- Preferred name
- Penicilloate
- IUPAC
- 2-[carboxy-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Names & synonyms
Penicilloate2-[carboxy-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid2-(Carboxy(2-phenylacetamido)methyl)-5,5-dimethylthiazolidine-4-carboxylic acidPenicillosaureBenzylpenicillin impurity 58SCHEMBL29616862HCYWNSXLUZRKJX-UHFFFAOYSA-NNSC163084NSC521049NSC-521049NS00001209BENZYLPENICILLOIC ACID (Mixture of Diastereomers)
Show more names
Benzylpenicillin Impurity 21(Mixture of Diastereomers)(2S,4R)-2-[(S)-carboxy-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid493-39-0NSC 163084; Penicilloic G Acid; 4-Carboxy-5,5-dimethyl-Alpha-[(2-phenylacetyl)amino]-2-thiazolidineacetic Acid; (Phenylmethyl)-Penicilloic Acid
Database identifiers
- CAS
11039-68-2、13057-98-2- PubChem CID
- 98994
- DTXSID
DTXSID301031726- Nikkaji
- J24.634D
Properties
Computed structural propertiesFilling in
- XLogP
- -1.1
- Topological polar surface area
- 141 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 505
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Penicillin G, Penicillin V
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Cellular LocationsCytoplasm
Suppliers4 total
杭州云易国科生物科技有限公司18457506494 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
深圳菲斯生物科技有限公司0755-4000505016 13380397412 · [email protected]
广州佳途科技股份有限公司020-81960175-877 18933936954 · [email protected]
Related reactions
2 records
Compound notes
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