4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid

C13H17F2NO2S — CID 63033743

IUPAC4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid
SMILESCCCNC(CCSc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C13H17F2NO2S/c1-2-6-16-11(13(17)18)5-7-19-12-4-3-9(14)8-10(12)15/h3-4,8,11,16H,2,5-7H2,1H3,(H,17,18)
InChIKeyJAIPIKQSOGCTHL-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.90
Rot. Bonds8

About 4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid

4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid (PubChem CID 63033743) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid
PubChem CID63033743
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC Name4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid
SMILESCCCNC(CCSc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C13H17F2NO2S/c1-2-6-16-11(13(17)18)5-7-19-12-4-3-9(14)8-10(12)15/h3-4,8,11,16H,2,5-7H2,1H3,(H,17,18)
InChIKeyJAIPIKQSOGCTHL-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,4-difluorophenyl)sulfanylethyl]propan-1-amine
CID 61385821
4-(2-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid
CID 63035545
4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid
CID 63035233
4-(2,5-difluorophenyl)sulfanyl-N-propylbutan-2-amine
CID 64649454
(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821920
ethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate
CID 63033799
4-(2,4-difluorophenyl)sulfanyl-2,2-dimethylbutanoic acid
CID 65253692
2-(2,4-difluorophenyl)sulfanyl-N-ethylacetamide
CID 60661743
(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 61155164
2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid
CID 43631780
2-(2,4-difluorophenyl)sulfanyl-N-(propylcarbamoyl)acetamide
CID 27640774
4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol
CID 64821724

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid?
The IUPAC name of 4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid (CID 63033743) is 4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid?
The canonical SMILES for 4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid is CCCNC(CCSc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid?
The InChIKey is JAIPIKQSOGCTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c1-2-6-16-11(13(17)18)5-7-19-12-4-3-9(14)8-10(12)15/h3-4,8,11,16H,2,5-7H2,1H3,(H,17,18).
What are the key properties of 4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid?
4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid has a molecular weight of 289.35 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid is sourced from PubChem (CID 63033743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).