3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid

C23H28F3NO5S — CID 23121741

IUPAC3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCNCCCc1ccc(OCCSCc2ccccc2)cc1
InChIInChI=1S/C21H27NO3S.C2HF3O2/c23-21(24)12-14-22-13-4-7-18-8-10-20(11-9-18)25-15-16-26-17-19-5-2-1-3-6-19;3-2(4,5)1(6)7/h1-3,5-6,8-11,22H,4,7,12-17H2,(H,23,24);(H,6,7)
InChIKeyXFMFEMMJYJDTPD-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.63
Rot. Bonds13

About 3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid

3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 23121741) has the molecular formula C23H28F3NO5S and a molecular weight of 487.54 g/mol. Its IUPAC name is 3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID23121741
Molecular FormulaC23H28F3NO5S
Molecular Weight487.54 g/mol
Exact Mass487.16
IUPAC Name3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCNCCCc1ccc(OCCSCc2ccccc2)cc1
InChIInChI=1S/C21H27NO3S.C2HF3O2/c23-21(24)12-14-22-13-4-7-18-8-10-20(11-9-18)25-15-16-26-17-19-5-2-1-3-6-19;3-2(4,5)1(6)7/h1-3,5-6,8-11,22H,4,7,12-17H2,(H,23,24);(H,6,7)
InChIKeyXFMFEMMJYJDTPD-UHFFFAOYSA-N
XLogP4.63
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid
CID 23121645
3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 68682395
3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121691
3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121186
3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
3-[3-(4-benzylphenoxy)propylamino]propanoic acid
CID 10425734
2,2,2-trifluoroacetic acid;3-[3-[4-[3-(3,4,5-trimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121316
3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid
CID 23121607
3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121328
3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121519
3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121175
3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121710

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 23121741) is 3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCNCCCc1ccc(OCCSCc2ccccc2)cc1.
What is the InChIKey of 3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XFMFEMMJYJDTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S.C2HF3O2/c23-21(24)12-14-22-13-4-7-18-8-10-20(11-9-18)25-15-16-26-17-19-5-2-1-3-6-19;3-2(4,5)1(6)7/h1-3,5-6,8-11,22H,4,7,12-17H2,(H,23,24);(H,6,7).
What are the key properties of 3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid?
3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 487.54 g/mol, XLogP of 4.63, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23121741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).