[2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

C19H27NO3S — CID 2458106

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)NCC2CCCCC2)cc1
InChIInChI=1S/C19H27NO3S/c1-15-7-9-17(10-8-15)24-12-11-19(22)23-14-18(21)20-13-16-5-3-2-4-6-16/h7-10,16H,2-6,11-14H2,1H3,(H,20,21)
InChIKeyZUHANEAJHNUTNS-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.72
Rot. Bonds8

About [2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

[2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 2458106) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID2458106
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)NCC2CCCCC2)cc1
InChIInChI=1S/C19H27NO3S/c1-15-7-9-17(10-8-15)24-12-11-19(22)23-14-18(21)20-13-16-5-3-2-4-6-16/h7-10,16H,2-6,11-14H2,1H3,(H,20,21)
InChIKeyZUHANEAJHNUTNS-UHFFFAOYSA-N
XLogP3.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate 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-phenylsulfanylpropanoate
CID 55315732
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2583546
cyclopropylmethyl 3-(4-methylphenyl)sulfanylpropanoate
CID 86888713
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 24980330
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2583503
(2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate
CID 2583585
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855794
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 29155630
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8854948
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856195
N-(cyclohexylmethyl)-4-(4-methylphenyl)butanamide
CID 55771489
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855932

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (CID 2458106) is [2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SCCC(=O)OCC(=O)NCC2CCCCC2)cc1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is ZUHANEAJHNUTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-15-7-9-17(10-8-15)24-12-11-19(22)23-14-18(21)20-13-16-5-3-2-4-6-16/h7-10,16H,2-6,11-14H2,1H3,(H,20,21).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 349.50 g/mol, XLogP of 3.72, 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-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 2458106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).