Chemical identity

Benzylpenicilloic acid / Benzylpenicillin Benzathine EP Impurity E/ Penicilloic acids of Benzylpenicillin

CAS 13057-98-2 · C16H20N2O5S

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-08009
PubChem CID98994
NameBenzylpenicilloic acid / Benzylpenicillin Benzathine EP Impurity E/ Penicilloic acids of Benzylpenicillin
CAS RN13057-98-2
Molecular formulaC16H20N2O5S
Molecular weight352.41 g/mol
IUPAC name(2Ξ,4S)-2-[(Ξ)-carboxy(2-phenylacetamido)methyl]-5,5- dimethyl-1,3-thiazolidine-4-carboxylic acid
InChIKeyHCYWNSXLUZRKJX-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 98994
Two-dimensional chemical structure of Benzylpenicilloic acid / Benzylpenicillin Benzathine EP Impurity E/ Penicilloic acids of Benzylpenicillin, CAS 13057-98-2
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 2 rings, includes aromatic atoms, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres3
Ring count2
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESO=C(C1NC(C(C(O)=O)NC(CC2=CC=CC=C2)=O)SC1(C)C)O
InChINot listed
Formula from structureC16H20N2O5S
Molecular weight from structure352.41 g/mol

03Stereochemistry

The published structure contains 0 defined and 3 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres0Structure assigned
Unassigned centres3Structure unspecified
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 8Before symmetry reduction

Published same-connectivity configurations

3 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of Benzylpenicilloic acid / Benzylpenicillin Benzathine EP Impurity E/ Penicilloic acids of Benzylpenicillin with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Benzylpenicilloic acid / Benzylpenicillin Benzathine EP Impurity E/ Penicilloic acids of Benzylpenicillin, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C16H19N3O6S
Candidate SMILES
CC1(C)SC(C(NC(=O)Cc2ccccc2)C(=O)O)N(N=O)C1C(=O)O

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

05India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 13057-98-2 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 13057-98-2 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

06Names and relationships

Associated parent compound

Benzylpenicillin

View API and impurity family

Other names

  • Benzylpenicillin Benzathine EP Impurity E
  • 2-(carboxy(2-phenylacetamido)methyl)-5, 5-dimethylthiazolidine-4-carboxylic acid
  • Penicilloic acids of Benzylpenicillin

Related records from the same parent family

07Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

08Sources