Chemical identity

(S)-2-((tert-Butoxycarbonyl)amino)-3-(4-cyano-2,6-dimethylphenyl)propanoic Acid

CAS 1870867-59-6 · C17H22N2O4

01Identity

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

Lazychem IDLC-00769
PubChem CID118704848
Name(S)-2-((tert-Butoxycarbonyl)amino)-3-(4-cyano-2,6-dimethylphenyl)propanoic Acid
CAS RN1870867-59-6
Molecular formulaC17H22N2O4
Molecular weight318.37 g/mol
IUPAC name(S)-2-((tert-Butoxycarbonyl)amino)-3-(4-cyano-2,6-dimethylphenyl)propanoic Acid
InChIKeyIOFCLTJVWAKBIK-AWEZNQCLSA-N

02Structure identifiers

2D structurePubChem CID 118704848
Two-dimensional chemical structure of (S)-2-((tert-Butoxycarbonyl)amino)-3-(4-cyano-2,6-dimethylphenyl)propanoic Acid, CAS 1870867-59-6
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, has 1 defined stereocentre. These statements are calculated from the published structure string.

Defined stereocentres1
Unassigned stereocentres0
Ring count1
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCC1=CC(=CC(=C1C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C)C#N
InChINot listed
Formula from structureC17H22N2O4
Molecular weight from structure318.37 g/mol

03Stereochemistry

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

Defined centres1Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact 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 1870867-59-6 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1870867-59-6 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

Eluxadoline

View API and impurity family

Other names

  • (2S)-3-(4-cyano-2, 6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
  • (S)-2-((tert-butoxycarbonyl)amino)-3-(4-cyano-2,6-dimethylphenyl)propanoic acid
  • 1870867-59-6
  • L-Phenylalanine, 4-cyano-N-[(1,1-dimethylethoxy)carbonyl]-2,6-dimethyl-
  • starbld0000644
  • SCHEMBL23357215
  • CS-M3148
  • MFCD28952912
  • AKOS037651702
  • (2S)-2-(tert-butoxycarbonylamino)-3-(4-cyano-2,6-dimethyl-phenyl)propanoic acid
  • CS-17230
  • D77502

Related records from the same parent family

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