2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid

C14H18FNO3S — CID 105354206

IUPAC2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCCC(=O)Nc1ccccc1F)C(=O)O
InChIInChI=1S/C14H18FNO3S/c1-9(2)13(14(18)19)20-8-7-12(17)16-11-6-4-3-5-10(11)15/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySSAHCLQEMNZZML-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.00
Rot. Bonds7

About 2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid

2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid (PubChem CID 105354206) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
PubChem CID105354206
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCCC(=O)Nc1ccccc1F)C(=O)O
InChIInChI=1S/C14H18FNO3S/c1-9(2)13(14(18)19)20-8-7-12(17)16-11-6-4-3-5-10(11)15/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySSAHCLQEMNZZML-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-{[2-Oxo-2-(4-toluidino)ethyl]sulfanyl}-acetic acid
CID 737675
S-(7-anilino-7-oxoheptyl) ethanethioate
CID 11254470
S-(3-anilino-3-oxopropyl) ethanethioate
CID 891011
S-(3-anilino-2-methyl-3-oxopropyl) ethanethioate
CID 2828746
Penao
CID 16049815
2-[(2-Anilino-2-Oxoethyl)Sulfanyl]Acetic Acid
CID 737673
2-[(2-Anilino-2-oxoethyl)thio]butanedioic acid
CID 4969701
[(3-Acetylsulfanyl-2-methyl-propionyl)-(4-fluoro-phenyl)-amino]-acetic acid
CID 44372931
[(3-Acetylsulfanyl-2-methyl-propionyl)-(3-fluoro-phenyl)-amino]-acetic acid
CID 44372953
Potassium 2-(2-anilino-2-oxoethyl)sulfanylacetate
CID 137649182
2-(4-acetamidophenyl)sulfanylacetic Acid
CID 3761687
2-[3-(4-Fluoroanilino)-3-oxopropyl]sulfanylacetic acid
CID 3237121

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid (CID 105354206) is 2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid is CC(C)C(SCCC(=O)Nc1ccccc1F)C(=O)O.
What is the InChIKey of 2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is SSAHCLQEMNZZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-9(2)13(14(18)19)20-8-7-12(17)16-11-6-4-3-5-10(11)15/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid?
2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105354206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).