4-[3-(4-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid

C15H20FNO3S — CID 62044157

IUPAC4-[3-(4-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C15H20FNO3S/c1-15(2,9-7-14(19)20)17-13(18)8-10-21-12-5-3-11(16)4-6-12/h3-6H,7-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQDTUAOFIXBRDJE-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.07
Rot. Bonds8

About 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid

4-[3-(4-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid (PubChem CID 62044157) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
PubChem CID62044157
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name4-[3-(4-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C15H20FNO3S/c1-15(2,9-7-14(19)20)17-13(18)8-10-21-12-5-3-11(16)4-6-12/h3-6H,7-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQDTUAOFIXBRDJE-UHFFFAOYSA-N
XLogP3.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

6-(2-(4-Fluorophenylthio)acetamido)hexanoic acid
CID 43237977
(4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid
CID 54019615
4-[[(E)-dec-3-enoyl]amino]-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid
CID 88493206
(4S)-4-[[(E)-dec-3-enoyl]amino]-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid
CID 88493208
(2R)-2-acetamido-2-methyl-3-phenylsulfanylbutanoic acid
CID 91506706
2-[[2-(2-Fluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 43091772
1-[[2-(2-Fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid
CID 43091969
4-[[2-(2-Fluorophenyl)sulfanylacetyl]amino]butanoic acid
CID 43092006
2-[[2-(3,4-Difluorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
CID 43092747
1-[[2-(3,4-Difluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 43169416
2-Cyclopropyl-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 43172544
2-Cyclopropyl-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 43172546

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid (CID 62044157) is 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)CCSc1ccc(F)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid?
The InChIKey is QDTUAOFIXBRDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-15(2,9-7-14(19)20)17-13(18)8-10-21-12-5-3-11(16)4-6-12/h3-6H,7-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid?
4-[3-(4-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid has a molecular weight of 313.39 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 62044157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).