Chemical identity

Amoxicillin EP Impurity K / Amoxicilloic Acid Dimers 1 & 2 / Oligomers of Penicilloic Acids of Amoxicillin

CAS 2088961-38-8 · C32H40N6O11S2

01Identity

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

Lazychem IDLC-06206
PubChem CID165428965
NameAmoxicillin EP Impurity K / Amoxicilloic Acid Dimers 1 & 2 / Oligomers of Penicilloic Acids of Amoxicillin
CAS RN2088961-38-8
Molecular formulaC32H40N6O11S2
Molecular weight748.82 g/mol
IUPAC name((4S)-2-[1-[[(2R)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino]-2-[[(1R)-2-[[carboxy[(4S)-4-carboxy-5,5-dimethyl-1,3- thiazolidin-2-yl]methyl]amino]-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4- carboxylic Acid)
InChIKeyYJFZGYXDUKQVQI-JNFHLXHFSA-N

02Structure identifiers

2D structurePubChem CID 165428965
Two-dimensional chemical structure of Amoxicillin EP Impurity K / Amoxicilloic Acid Dimers 1 & 2 / Oligomers of Penicilloic Acids of Amoxicillin, CAS 2088961-38-8
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aromatic atoms, includes aliphatic carbon, has 4 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres4
Unassigned stereocentres4
Ring count4
Secondary amines2
Tertiary amines0
N-methyl amine sites0
SMILESCC1([C@@H](NC(S1)C(C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)NC(C3N[C@H](C(S3)(C)C)C(=O)O)C(=O)O)NC(=O)[C@@H](C4=CC=C(C=C4)O)N)C(=O)O)C
InChINot listed
Formula from structureC32H40N6O11S2
Molecular weight from structure748.82 g/mol

03Stereochemistry

The published structure contains 4 defined and 4 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres4Structure assigned
Unassigned centres4Structure unspecified
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 256Before 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 site2 candidates
Chemical structure of Amoxicillin EP Impurity K / Amoxicilloic Acid Dimers 1 & 2 / Oligomers of Penicilloic Acids of Amoxicillin 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 Amoxicillin EP Impurity K / Amoxicilloic Acid Dimers 1 & 2 / Oligomers of Penicilloic Acids of Amoxicillin, 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
C32H39N7O12S2
Candidate SMILES
CC1(C)SC(C(NC(=O)[C@H](N)c2ccc(O)cc2)C(=O)N[C@@H](C(=O)NC(C(=O)O)C2N[C@@H](C(=O)O)C(C)(C)S2)c2ccc(O)cc2)N(N=O)[C@H]1C(=O)O
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C32H39N7O12S2
Candidate SMILES
CC1(C)SC(C(NC(=O)[C@H](NC(=O)C(NC(=O)[C@H](N)c2ccc(O)cc2)C2N[C@@H](C(=O)O)C(C)(C)S2)c2ccc(O)cc2)C(=O)O)N(N=O)[C@H]1C(=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 2088961-38-8 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 2088961-38-8 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

Amoxicillin

View API and impurity family

Other names

  • Amoxicillin EP Impurity K
  • Amoxicilloic Acid Dimers 1 & 2
  • Oligomers of Penicilloic Acids of Amoxicillin
  • (4S)-2-(1-((R)-2-amino-2-(4-hydroxyphenyl)acetamido)-2-(((1R)-2-((carboxy((4S)-4-carboxy-5,5-dimethylthiazolidin-2-yl)methyl)amino)-1-(4-hydroxyphenyl)-2-oxoethyl)amino)-2-oxoethyl)-5,5-dimethylthiazolidine-4-carboxylic Acid
  • 2088961-38-8
  • Amoxicillin Impurity 11
  • Amoxicillin related compound J(amoxicillin open ring dimer)(USP)

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