2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid

C13H16FNO3S — CID 113427810

IUPAC2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccc(C(C)NC(=O)CSCC(=O)O)cc1F
InChIInChI=1S/C13H16FNO3S/c1-8-3-4-10(5-11(8)14)9(2)15-12(16)6-19-7-13(17)18/h3-5,9H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUHKBBRGDJQZCMO-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.13
Rot. Bonds6

About 2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 113427810) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID113427810
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccc(C(C)NC(=O)CSCC(=O)O)cc1F
InChIInChI=1S/C13H16FNO3S/c1-8-3-4-10(5-11(8)14)9(2)15-12(16)6-19-7-13(17)18/h3-5,9H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUHKBBRGDJQZCMO-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic 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-[1-(4-methylsulfanylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427697
N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-sulfanylpropanamide
CID 107032695
2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]sulfanylacetic acid
CID 115575103
2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237534
N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 97053597
2-[2-[1-(2,4-dimethylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113222453
3-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl-methylamino]propanoic acid
CID 122015949
1-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 146136990
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylsulfanylacetamide
CID 51150831
2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylacetamide
CID 47030874
N-[1-(3,4-difluorophenyl)ethyl]-2-(3,4-dimethylphenyl)acetamide
CID 18084334
(2S)-3-amino-N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-2-phenylpropanamide
CID 124689942

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid (CID 113427810) is 2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid is Cc1ccc(C(C)NC(=O)CSCC(=O)O)cc1F.
What is the InChIKey of 2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is UHKBBRGDJQZCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-8-3-4-10(5-11(8)14)9(2)15-12(16)6-19-7-13(17)18/h3-5,9H,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 285.34 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 113427810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).