[2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate

C18H25NO3S — CID 55315732

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)NCC1CCCCC1
InChIInChI=1S/C18H25NO3S/c20-17(19-13-15-7-3-1-4-8-15)14-22-18(21)11-12-23-16-9-5-2-6-10-16/h2,5-6,9-10,15H,1,3-4,7-8,11-14H2,(H,19,20)
InChIKeyBFOITSDXOJHBQM-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.41
Rot. Bonds8

About [2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 55315732) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID55315732
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)NCC1CCCCC1
InChIInChI=1S/C18H25NO3S/c20-17(19-13-15-7-3-1-4-8-15)14-22-18(21)11-12-23-16-9-5-2-6-10-16/h2,5-6,9-10,15H,1,3-4,7-8,11-14H2,(H,19,20)
InChIKeyBFOITSDXOJHBQM-UHFFFAOYSA-N
XLogP3.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate 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-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
N-(cyclopropylmethyl)-3-phenylsulfanylpropanamide
CID 51076427
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-phenylacetate
CID 55319435
[2-(cyclohexylamino)-2-oxoethyl] 4-phenylsulfanylbutanoate
CID 86932164
N-[(4-hydroxycyclohexyl)methyl]-3-phenylsulfanylpropanamide
CID 106121354
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate
CID 9491705
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 55525250
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 11925032
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2437119
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 2583275
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843532

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 55315732) is [2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate is O=C(COC(=O)CCSc1ccccc1)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is BFOITSDXOJHBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c20-17(19-13-15-7-3-1-4-8-15)14-22-18(21)11-12-23-16-9-5-2-6-10-16/h2,5-6,9-10,15H,1,3-4,7-8,11-14H2,(H,19,20).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 335.47 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 55315732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).