Chemical identity

(S)-2-amino-3-(4-(4-(piperidin-4-yl)butoxy)phenyl)propanoic acid

CAS 158808-75-4 · C18H28N2O3

01Identity

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

Lazychem IDLC-29745
PubChem CID18397193
Name(S)-2-amino-3-(4-(4-(piperidin-4-yl)butoxy)phenyl)propanoic acid
CAS RN158808-75-4
Molecular formulaC18H28N2O3
Molecular weight320.43 g/mol
IUPAC name(S)-2-Amino-3-(4-(4-(piperidin-4-yl)butoxy)phenyl)propanoic acid
InChIKeyIQEHUGRIZSXDLZ-KRWDZBQOSA-N

02Structure identifiers

2D structurePubChem CID 18397193
2D structure: (S)-2-amino-3-(4-(4-(piperidin-4-yl)butoxy)phenyl)propanoic acid, CAS 158808-75-4
Structure of (S)-2-amino-3-(4-(4-(piperidin-4-yl)butoxy)phenyl)propanoic acid (CAS 158808-75-4). LazyChem record. Source identity: PubChem CID 18397193. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC18H28N2O3
InChIKeyIQEHUGRIZSXDLZ-KRWDZBQOSA-N
Ring count2
Defined stereocentres1
Unassigned stereocentres0
SMILESC1CNCCC1CCCCOC2=CC=C(C=C2)C[C@@H](C(=O)O)N
InChIInChI=1S/C18H28N2O3/c19-17(18(21)22)13-15-4-6-16(7-5-15)23-12-2-1-3-14-8-10-20-11-9-14/h4-7,14,17,20H,1-3,8-13,19H2,(H,21,22)/t17-/m0/s1

03Stereochemistry

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

Defined stereocentres12D structure
Unassigned stereocentres02D structure
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.

04Possible N-nitroso structures

A record-level structural review indicates a possible N-nitroso candidate. This is not a confirmed impurity, formation prediction or analytical finding.

Possible structure candidateUnconfirmed identity
Possible N-nitroso structural candidate related to (S)-2-amino-3-(4-(4-(piperidin-4-yl)butoxy)phenyl)propanoic acid, CAS 158808-75-4
No CAS number, formation claim or analytical confirmation is assigned.

A structural result alone does not establish that a nitrosamine forms. A process-specific and analytical assessment is required.

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 / RCSNOT FOUND IN REVIEWED ENTRIESCAS 158808-75-4 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 158808-75-4 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Names and relationships

Associated parent compound

Tirofiban

View API and impurity family

Other names

  • Tirofiban Impurity 9
  • Tirofiban Impurity M

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