1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid

C14H16FNO3S — CID 115449302

IUPAC1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(CCSc1ccccc1F)NCC1(C(=O)O)CC1
InChIInChI=1S/C14H16FNO3S/c15-10-3-1-2-4-11(10)20-8-5-12(17)16-9-14(6-7-14)13(18)19/h1-4H,5-9H2,(H,16,17)(H,18,19)
InChIKeyXROAFLJPNIMJNL-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.29
Rot. Bonds7

About 1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid

1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115449302) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115449302
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(CCSc1ccccc1F)NCC1(C(=O)O)CC1
InChIInChI=1S/C14H16FNO3S/c15-10-3-1-2-4-11(10)20-8-5-12(17)16-9-14(6-7-14)13(18)19/h1-4H,5-9H2,(H,16,17)(H,18,19)
InChIKeyXROAFLJPNIMJNL-UHFFFAOYSA-N
XLogP2.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic 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

1-[2-(2-fluorophenyl)sulfanylethyl]cyclopropane-1-carboxylic acid
CID 84800527
3-(2-fluorophenyl)sulfanyl-N-[(3-hydroxyoxolan-3-yl)methyl]propanamide
CID 103849539
1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 120544551
2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
CID 43465386
3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
CID 43417674
4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
CID 120542743
1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311981
3-(2-fluorophenyl)sulfanylpropanehydrazide
CID 43236853
3-(2-fluorophenyl)sulfanyl-N-[(2R)-2-hydroxypropyl]propanamide
CID 83032259
3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide
CID 119502265
1-[[(2-phenylacetyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449471
2-[3-(2-fluorophenyl)sulfanylpropanoylamino]oxyacetic acid
CID 63930983

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid (CID 115449302) is 1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid is O=C(CCSc1ccccc1F)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is XROAFLJPNIMJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c15-10-3-1-2-4-11(10)20-8-5-12(17)16-9-14(6-7-14)13(18)19/h1-4H,5-9H2,(H,16,17)(H,18,19).
What are the key properties of 1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115449302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).