3-[2-[4-(2-thiophen-2-ylethoxy)phenyl]ethylamino]propanoic acid

C17H21NO3S — CID 23121591

IUPAC3-[2-[4-(2-thiophen-2-ylethoxy)phenyl]ethylamino]propanoic acid
SMILESO=C(O)CCNCCc1ccc(OCCc2cccs2)cc1
InChIInChI=1S/C17H21NO3S/c19-17(20)8-11-18-10-7-14-3-5-15(6-4-14)21-12-9-16-2-1-13-22-16/h1-6,13,18H,7-12H2,(H,19,20)
InChIKeyRCFJDCPOQBJYER-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.98
Rot. Bonds10

About 3-[2-[4-(2-thiophen-2-ylethoxy)phenyl]ethylamino]propanoic acid

3-[2-[4-(2-thiophen-2-ylethoxy)phenyl]ethylamino]propanoic acid (PubChem CID 23121591) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-[2-[4-(2-thiophen-2-ylethoxy)phenyl]ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-(2-thiophen-2-ylethoxy)phenyl]ethylamino]propanoic acid
PubChem CID23121591
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name3-[2-[4-(2-thiophen-2-ylethoxy)phenyl]ethylamino]propanoic acid
SMILESO=C(O)CCNCCc1ccc(OCCc2cccs2)cc1
InChIInChI=1S/C17H21NO3S/c19-17(20)8-11-18-10-7-14-3-5-15(6-4-14)21-12-9-16-2-1-13-22-16/h1-6,13,18H,7-12H2,(H,19,20)
InChIKeyRCFJDCPOQBJYER-UHFFFAOYSA-N
XLogP2.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121691
3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid
CID 23121121
3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 68682395
N-[2-[4-(2-methoxyethyl)phenoxy]ethyl]-2-thiophen-2-ylethanamine
CID 62598944
3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid
CID 23121645
3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121186
5-(2-thiophen-2-ylethylamino)pentanoic acid
CID 103235534
3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
2-(2-thiophen-2-ylethylamino)acetic acid
CID 28888414
3-[3-(4-benzylphenoxy)propylamino]propanoic acid
CID 10425734
3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121328
3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid
CID 23121607

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-thiophen-2-ylethoxy)phenyl]ethylamino]propanoic acid?
The IUPAC name of 3-[2-[4-(2-thiophen-2-ylethoxy)phenyl]ethylamino]propanoic acid (CID 23121591) is 3-[2-[4-(2-thiophen-2-ylethoxy)phenyl]ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-[4-(2-thiophen-2-ylethoxy)phenyl]ethylamino]propanoic acid?
The canonical SMILES for 3-[2-[4-(2-thiophen-2-ylethoxy)phenyl]ethylamino]propanoic acid is O=C(O)CCNCCc1ccc(OCCc2cccs2)cc1.
What is the InChIKey of 3-[2-[4-(2-thiophen-2-ylethoxy)phenyl]ethylamino]propanoic acid?
The InChIKey is RCFJDCPOQBJYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c19-17(20)8-11-18-10-7-14-3-5-15(6-4-14)21-12-9-16-2-1-13-22-16/h1-6,13,18H,7-12H2,(H,19,20).
What are the key properties of 3-[2-[4-(2-thiophen-2-ylethoxy)phenyl]ethylamino]propanoic acid?
3-[2-[4-(2-thiophen-2-ylethoxy)phenyl]ethylamino]propanoic acid has a molecular weight of 319.43 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-thiophen-2-ylethoxy)phenyl]ethylamino]propanoic acid is sourced from PubChem (CID 23121591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).