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

C13H16FNO3S — CID 81222834

IUPAC2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(SCC(=O)NCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H16FNO3S/c1-13(2,12(17)18)19-8-11(16)15-7-9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQXCLGCVGWMXMPS-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.04
Rot. Bonds6

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

2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 81222834) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID81222834
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(SCC(=O)NCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H16FNO3S/c1-13(2,12(17)18)19-8-11(16)15-7-9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQXCLGCVGWMXMPS-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic 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-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81223186
2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43397365
2-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3324372
N-[(4-ethylphenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 5045191
N-[(4-fluorophenyl)methyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 2629170
3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid
CID 62230048
N-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997698
N'-[(4-fluorophenyl)methyl]-2,2-dimethylbutanediamide
CID 21268066
N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014
2-chloro-N-[(4-fluorophenyl)methyl]acetamide
CID 2303709
2-(2-benzhydryloxyethylsulfanyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 36906839
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65109835

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 81222834) is 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is CC(C)(SCC(=O)NCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is QXCLGCVGWMXMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-13(2,12(17)18)19-8-11(16)15-7-9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 81222834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).