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

C18H23NO3S — CID 23121692

IUPAC3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid
SMILESO=C(O)CCNCCCc1ccc(OCCc2cccs2)cc1
InChIInChI=1S/C18H23NO3S/c20-18(21)9-12-19-11-1-3-15-5-7-16(8-6-15)22-13-10-17-4-2-14-23-17/h2,4-8,14,19H,1,3,9-13H2,(H,20,21)
InChIKeyVHWTZFBSTSUPFV-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.37
Rot. Bonds11

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

3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid (PubChem CID 23121692) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid
PubChem CID23121692
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid
SMILESO=C(O)CCNCCCc1ccc(OCCc2cccs2)cc1
InChIInChI=1S/C18H23NO3S/c20-18(21)9-12-19-11-1-3-15-5-7-16(8-6-15)22-13-10-17-4-2-14-23-17/h2,4-8,14,19H,1,3,9-13H2,(H,20,21)
InChIKeyVHWTZFBSTSUPFV-UHFFFAOYSA-N
XLogP3.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid?
The IUPAC name of 3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid (CID 23121692) is 3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid.
What is the SMILES notation for 3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid?
The canonical SMILES for 3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid is O=C(O)CCNCCCc1ccc(OCCc2cccs2)cc1.
What is the InChIKey of 3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid?
The InChIKey is VHWTZFBSTSUPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c20-18(21)9-12-19-11-1-3-15-5-7-16(8-6-15)22-13-10-17-4-2-14-23-17/h2,4-8,14,19H,1,3,9-13H2,(H,20,21).
What are the key properties of 3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid?
3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid has a molecular weight of 333.45 g/mol, XLogP of 3.37, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid is sourced from PubChem (CID 23121692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).