Chemical identity

(R,S)-N-Acetyl-(3,4-dimethoxyphenyl)-alanine, monohydrate

CAS 27313-65-1 · C13H17NO5

01Identity

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

Lazychem IDLC-18494
PubChem CID4247256
Name(R,S)-N-Acetyl-(3,4-dimethoxyphenyl)-alanine, monohydrate
CAS RN27313-65-1
Molecular formulaC13H17NO5
Molecular weight267.28 g/mol
IUPAC nameN-acetyl-3-methoxy-O-methyl-tyrosine
InChIKeyCDJLVVKXGZXTPW-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 4247256
Two-dimensional chemical structure of (R,S)-N-Acetyl-(3,4-dimethoxyphenyl)-alanine, monohydrate, CAS 27313-65-1
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 1 ring, includes aromatic atoms, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres1
Ring count1
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCC(=O)NC(CC1=CC(=C(C=C1)OC)OC)C(=O)O
InChINot listed
Formula from structureC13H17NO5
Molecular weight from structure267.28 g/mol

03Stereochemistry

The published structure contains 0 defined and 1 unassigned tetrahedral stereocentre. The exact wedge and dash depiction is shown above.

Defined centres0Structure assigned
Unassigned centres1Structure unspecified
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction

Published same-connectivity configurations

1 record

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.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

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.

04India 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 27313-65-1 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 27313-65-1 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.

05Names and relationships

Associated parent compound

Dopa

View API and impurity family

Other names

  • Levodopa Impurity 3
  • (R,S)-N-Acetyl-(3,4-dimethoxyphenyl)-alanine, monohydrate
  • RefChem:407514
  • 608-083-0
  • EC 608-083-0
  • 27313-65-1
  • 2-acetamido-3-(3,4-dimethoxyphenyl)propanoic Acid
  • 3-(3,4-dimethoxyphenyl)-2-acetamidopropanoic acid
  • SCHEMBL3419160
  • DTXSID20950033
  • CDJLVVKXGZXTPW-UHFFFAOYSA-N
  • N-acetyl-3,4-dimethoxyphenylalanine

Related records from the same parent family

No related records are linked by parent name.

06Documented 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.

07Sources