3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylbutanoic acid

C13H16FNO3S — CID 66136925

IUPAC3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCc1ccc(NC(=O)CSC(C)CC(=O)O)cc1F
InChIInChI=1S/C13H16FNO3S/c1-8-3-4-10(6-11(8)14)15-12(16)7-19-9(2)5-13(17)18/h3-4,6,9H,5,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXPXKTWPZIOBPHR-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.67
Rot. Bonds6

About 3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylbutanoic acid

3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 66136925) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID66136925
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCc1ccc(NC(=O)CSC(C)CC(=O)O)cc1F
InChIInChI=1S/C13H16FNO3S/c1-8-3-4-10(6-11(8)14)15-12(16)7-19-9(2)5-13(17)18/h3-4,6,9H,5,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXPXKTWPZIOBPHR-UHFFFAOYSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237534
3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 66138250
2-(ethylamino)-N-(3-fluoro-4-methylphenyl)acetamide
CID 60641239
2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid
CID 60834710
3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60835214
N-(3-fluoro-4-methylphenyl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
CID 8541133
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid
CID 43442693
3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 66137179
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913099
N-(3-fluoro-4-methylphenyl)-N'-propan-2-yloxamide
CID 7585173
N-(3,4-dimethylphenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 113244448
3-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoylamino]propanoic acid
CID 82032975

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylbutanoic acid (CID 66136925) is 3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylbutanoic acid is Cc1ccc(NC(=O)CSC(C)CC(=O)O)cc1F.
What is the InChIKey of 3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is XPXKTWPZIOBPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-8-3-4-10(6-11(8)14)15-12(16)7-19-9(2)5-13(17)18/h3-4,6,9H,5,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylbutanoic acid?
3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 66136925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).