2-[2-(3-fluoroanilino)-2-oxoethyl]sulfinyl-3-methylbutanoic acid

C13H16FNO4S — CID 105355715

IUPAC2-[2-(3-fluoroanilino)-2-oxoethyl]sulfinyl-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C13H16FNO4S/c1-8(2)12(13(17)18)20(19)7-11(16)15-10-5-3-4-9(14)6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHCPLFNLHJPSGPT-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.62
Rot. Bonds6

About 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfinyl-3-methylbutanoic acid

2-[2-(3-fluoroanilino)-2-oxoethyl]sulfinyl-3-methylbutanoic acid (PubChem CID 105355715) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfinyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(3-fluoroanilino)-2-oxoethyl]sulfinyl-3-methylbutanoic acid
PubChem CID105355715
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name2-[2-(3-fluoroanilino)-2-oxoethyl]sulfinyl-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C13H16FNO4S/c1-8(2)12(13(17)18)20(19)7-11(16)15-10-5-3-4-9(14)6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHCPLFNLHJPSGPT-UHFFFAOYSA-N
XLogP1.62
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfinyl-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid
CID 105354601
(2R)-2-amino-N-[2-(3-fluoroanilino)-2-oxoethyl]propanamide
CID 119308751
2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838270
2-(3,3-dimethylbutan-2-ylamino)-N-(3-fluorophenyl)acetamide
CID 115626967
2-[(3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61030090
N-(3-fluorophenyl)-2-(2-methylpentan-3-ylamino)acetamide
CID 54954669
N-(3-fluorophenyl)-2-(1-phenylethylamino)acetamide
CID 43179330
(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-phenylpropanamide
CID 2658720
2-chloro-N-(3-fluorophenyl)acetamide
CID 2388931
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616777
(2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592478
N-ethyl-N'-(3-fluorophenyl)propanediamide
CID 67472700

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfinyl-3-methylbutanoic acid?
The IUPAC name of 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfinyl-3-methylbutanoic acid (CID 105355715) is 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfinyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfinyl-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfinyl-3-methylbutanoic acid is CC(C)C(C(=O)O)S(=O)CC(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfinyl-3-methylbutanoic acid?
The InChIKey is HCPLFNLHJPSGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-8(2)12(13(17)18)20(19)7-11(16)15-10-5-3-4-9(14)6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfinyl-3-methylbutanoic acid?
2-[2-(3-fluoroanilino)-2-oxoethyl]sulfinyl-3-methylbutanoic acid has a molecular weight of 301.34 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfinyl-3-methylbutanoic acid is sourced from PubChem (CID 105355715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).