2-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanylacetic acid

C13H16FNO3S — CID 113219837

IUPAC2-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(c1ccc(F)cc1)N(C)C(=O)CSCC(=O)O
InChIInChI=1S/C13H16FNO3S/c1-9(10-3-5-11(14)6-4-10)15(2)12(16)7-19-8-13(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyCNVLODAWJRFJCU-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.16
Rot. Bonds6

About 2-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 113219837) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID113219837
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name2-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(c1ccc(F)cc1)N(C)C(=O)CSCC(=O)O
InChIInChI=1S/C13H16FNO3S/c1-9(10-3-5-11(14)6-4-10)15(2)12(16)7-19-8-13(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyCNVLODAWJRFJCU-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyanomethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 51078766
6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid
CID 60952600
3-[2-[methyl(1-phenylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238287
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-pyridin-2-ylsulfanylacetamide
CID 134042036
2-[[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-methylamino]acetamide
CID 56815151
N-[1-(4-fluorophenyl)ethyl]-2-(2-hydroxyphenoxy)-N-methylacetamide
CID 78824888
(3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953949
1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119903870
2,2-difluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 124671108
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide
CID 47092024
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24569030
1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903869

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanylacetic acid (CID 113219837) is 2-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanylacetic acid is CC(c1ccc(F)cc1)N(C)C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is CNVLODAWJRFJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-9(10-3-5-11(14)6-4-10)15(2)12(16)7-19-8-13(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 285.34 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 113219837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).