2-[2-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid

C14H18FNO3S — CID 119242538

IUPAC2-[2-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid
SMILESCC(C)(C(=O)NCCSCC(=O)O)c1ccccc1F
InChIInChI=1S/C14H18FNO3S/c1-14(2,10-5-3-4-6-11(10)15)13(19)16-7-8-20-9-12(17)18/h3-6H,7-9H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyGGXSGJMAXMVDKF-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.04
Rot. Bonds7

About 2-[2-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid

2-[2-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119242538) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[2-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid
PubChem CID119242538
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name2-[2-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid
SMILESCC(C)(C(=O)NCCSCC(=O)O)c1ccccc1F
InChIInChI=1S/C14H18FNO3S/c1-14(2,10-5-3-4-6-11(10)15)13(19)16-7-8-20-9-12(17)18/h3-6H,7-9H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyGGXSGJMAXMVDKF-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.04
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

N-(3-aminopropyl)-2-(2-fluorophenyl)-2-methylpropanamide;hydrochloride
CID 119406829
2-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethylsulfanyl]acetic acid
CID 120526528
2-(2-fluorophenyl)-N,2-dimethylpropanamide
CID 168736996
sodium;2-(2-fluorophenyl)-2-methylpropanoic acid;hydride
CID 173208060
2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid
CID 119241330
2-(2-fluorophenyl)-2-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]propanamide
CID 60616325
2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241844
2-[2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]ethylsulfanyl]acetic acid
CID 119242380
2-[2-[(5-fluoropyridine-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526510
2-(2-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]-2-methylpropanamide
CID 111446209
2-[2-[(5-methylsulfanylfuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119241464
2-[2-(2-fluorophenyl)ethylsulfanyl]acetic acid
CID 82158540

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid (CID 119242538) is 2-[2-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid is CC(C)(C(=O)NCCSCC(=O)O)c1ccccc1F.
What is the InChIKey of 2-[2-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is GGXSGJMAXMVDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-14(2,10-5-3-4-6-11(10)15)13(19)16-7-8-20-9-12(17)18/h3-6H,7-9H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 2-[2-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 299.37 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).