2-[4-(3-butylsulfanylpropanoylamino)-2-fluorophenyl]acetic acid

C15H20FNO3S — CID 122109840

IUPAC2-[4-(3-butylsulfanylpropanoylamino)-2-fluorophenyl]acetic acid
SMILESCCCCSCCC(=O)Nc1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C15H20FNO3S/c1-2-3-7-21-8-6-14(18)17-12-5-4-11(9-15(19)20)13(16)10-12/h4-5,10H,2-3,6-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyRGIUHLKMKABDIW-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.31
Rot. Bonds9

About 2-[4-(3-butylsulfanylpropanoylamino)-2-fluorophenyl]acetic acid

2-[4-(3-butylsulfanylpropanoylamino)-2-fluorophenyl]acetic acid (PubChem CID 122109840) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-[4-(3-butylsulfanylpropanoylamino)-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-butylsulfanylpropanoylamino)-2-fluorophenyl]acetic acid
PubChem CID122109840
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name2-[4-(3-butylsulfanylpropanoylamino)-2-fluorophenyl]acetic acid
SMILESCCCCSCCC(=O)Nc1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C15H20FNO3S/c1-2-3-7-21-8-6-14(18)17-12-5-4-11(9-15(19)20)13(16)10-12/h4-5,10H,2-3,6-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyRGIUHLKMKABDIW-UHFFFAOYSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(butanoylamino)-2-fluorophenyl]acetic acid
CID 122110137
2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid
CID 122110095
2-[2-(3-butylsulfanylpropanoylamino)phenyl]acetic acid
CID 119218378
2-[4-(6-acetamidohexanoylamino)-2-fluorophenyl]acetic acid
CID 122110097
2-[2-fluoro-4-(3-propan-2-yloxypropanoylamino)phenyl]acetic acid
CID 122110010
N-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide
CID 107748453
N-(3-fluoro-4-hydroxyphenyl)decanamide
CID 65426538
2-[2-fluoro-4-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid
CID 122110088
3-(butylamino)-N-(3,4-difluorophenyl)propanamide
CID 109012546
3-[(4-ethyl-3-fluorophenyl)carbamoylamino]propanoic acid
CID 122087500
N-(4-bromo-3-fluorophenyl)octanamide
CID 65429012
N-(4-aminophenyl)-4-pentylsulfanylbutanamide
CID 107748509

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-butylsulfanylpropanoylamino)-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-(3-butylsulfanylpropanoylamino)-2-fluorophenyl]acetic acid (CID 122109840) is 2-[4-(3-butylsulfanylpropanoylamino)-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-butylsulfanylpropanoylamino)-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-(3-butylsulfanylpropanoylamino)-2-fluorophenyl]acetic acid is CCCCSCCC(=O)Nc1ccc(CC(=O)O)c(F)c1.
What is the InChIKey of 2-[4-(3-butylsulfanylpropanoylamino)-2-fluorophenyl]acetic acid?
The InChIKey is RGIUHLKMKABDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-2-3-7-21-8-6-14(18)17-12-5-4-11(9-15(19)20)13(16)10-12/h4-5,10H,2-3,6-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[4-(3-butylsulfanylpropanoylamino)-2-fluorophenyl]acetic acid?
2-[4-(3-butylsulfanylpropanoylamino)-2-fluorophenyl]acetic acid has a molecular weight of 313.39 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-butylsulfanylpropanoylamino)-2-fluorophenyl]acetic acid is sourced from PubChem (CID 122109840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).