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

C20H25NO3S — CID 23121645

IUPAC3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid
SMILESO=C(O)CCNCCc1ccc(OCCSCc2ccccc2)cc1
InChIInChI=1S/C20H25NO3S/c22-20(23)11-13-21-12-10-17-6-8-19(9-7-17)24-14-15-25-16-18-4-2-1-3-5-18/h1-9,21H,10-16H2,(H,22,23)
InChIKeyISOWDHPFZPKYLA-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.61
Rot. Bonds12

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

3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid (PubChem CID 23121645) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is 3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid
PubChem CID23121645
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid
SMILESO=C(O)CCNCCc1ccc(OCCSCc2ccccc2)cc1
InChIInChI=1S/C20H25NO3S/c22-20(23)11-13-21-12-10-17-6-8-19(9-7-17)24-14-15-25-16-18-4-2-1-3-5-18/h1-9,21H,10-16H2,(H,22,23)
InChIKeyISOWDHPFZPKYLA-UHFFFAOYSA-N
XLogP3.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.61
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-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121741
3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 68682395
3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121186
3-[3-(4-benzylphenoxy)propylamino]propanoic acid
CID 10425734
3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
3-[2-[4-(2-thiophen-2-ylethoxy)phenyl]ethylamino]propanoic acid
CID 23121591
3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid
CID 23121121
[4-(2-benzylsulfanylethoxy)phenyl]methanamine
CID 43530207
3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid
CID 23121607
3-[2-[3-(2-naphthalen-2-ylethoxy)phenyl]ethylamino]propanoic acid
CID 23121301
actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid
CID 22949876
3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121328

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid?
The IUPAC name of 3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid (CID 23121645) is 3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid?
The canonical SMILES for 3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid is O=C(O)CCNCCc1ccc(OCCSCc2ccccc2)cc1.
What is the InChIKey of 3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid?
The InChIKey is ISOWDHPFZPKYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c22-20(23)11-13-21-12-10-17-6-8-19(9-7-17)24-14-15-25-16-18-4-2-1-3-5-18/h1-9,21H,10-16H2,(H,22,23).
What are the key properties of 3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid?
3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid has a molecular weight of 359.49 g/mol, XLogP of 3.61, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid is sourced from PubChem (CID 23121645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).