2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

C14H18FNO3S — CID 81228466

IUPAC2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(NC(=O)CSC(C)(C)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO3S/c1-9(10-4-6-11(15)7-5-10)16-12(17)8-20-14(2,3)13(18)19/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyKRSWKFFWPOKYGA-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.60
Rot. Bonds6

About 2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 81228466) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID81228466
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(NC(=O)CSC(C)(C)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO3S/c1-9(10-4-6-11(15)7-5-10)16-12(17)8-20-14(2,3)13(18)19/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyKRSWKFFWPOKYGA-UHFFFAOYSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylacetamide
CID 47030874
2-(4-fluorophenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 894218
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 40789946
2-(2-aminobutylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 66229426
N-[1-(4-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 132650849
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 78765448
N-[1-(4-fluorophenyl)ethyl]-2-(3-phenylpropylsulfanyl)acetamide
CID 47005981
N-[1-(4-fluorophenyl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914722
2-(4-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 4878219
2-(4-aminophenyl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43299114
2-tert-butylsulfanyl-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide
CID 97237202
2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 28634214

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 81228466) is 2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is CC(NC(=O)CSC(C)(C)C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is KRSWKFFWPOKYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-9(10-4-6-11(15)7-5-10)16-12(17)8-20-14(2,3)13(18)19/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 81228466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).