[2-(cyclohexylamino)-2-oxoethyl] 4-phenylsulfanylbutanoate

C18H25NO3S — CID 86932164

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 4-phenylsulfanylbutanoate
SMILESO=C(COC(=O)CCCSc1ccccc1)NC1CCCCC1
InChIInChI=1S/C18H25NO3S/c20-17(19-15-8-3-1-4-9-15)14-22-18(21)12-7-13-23-16-10-5-2-6-11-16/h2,5-6,10-11,15H,1,3-4,7-9,12-14H2,(H,19,20)
InChIKeyLVHGTDCPWSNCGA-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.55
Rot. Bonds8

About [2-(cyclohexylamino)-2-oxoethyl] 4-phenylsulfanylbutanoate

[2-(cyclohexylamino)-2-oxoethyl] 4-phenylsulfanylbutanoate (PubChem CID 86932164) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 4-phenylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 4-phenylsulfanylbutanoate
PubChem CID86932164
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 4-phenylsulfanylbutanoate
SMILESO=C(COC(=O)CCCSc1ccccc1)NC1CCCCC1
InChIInChI=1S/C18H25NO3S/c20-17(19-15-8-3-1-4-9-15)14-22-18(21)12-7-13-23-16-10-5-2-6-11-16/h2,5-6,10-11,15H,1,3-4,7-9,12-14H2,(H,19,20)
InChIKeyLVHGTDCPWSNCGA-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 55315732
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843532
[2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 16525634
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 11925032
N-[2-(cyclopropylamino)-2-oxoethyl]-4-phenylsulfanylbutanamide
CID 18163734
N-cyclopentyl-2-(2-phenylsulfanylethylamino)acetamide
CID 60661799
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806696
N-(3-hydroxycyclohexyl)-3-phenylsulfanylpropanamide
CID 71786219
3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate
CID 4779106
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840897
cis-(1R,3S)-3-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid
CID 106320189
[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 4-phenylsulfanylbutanoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 4-phenylsulfanylbutanoate (CID 86932164) is [2-(cyclohexylamino)-2-oxoethyl] 4-phenylsulfanylbutanoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 4-phenylsulfanylbutanoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 4-phenylsulfanylbutanoate is O=C(COC(=O)CCCSc1ccccc1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 4-phenylsulfanylbutanoate?
The InChIKey is LVHGTDCPWSNCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c20-17(19-15-8-3-1-4-9-15)14-22-18(21)12-7-13-23-16-10-5-2-6-11-16/h2,5-6,10-11,15H,1,3-4,7-9,12-14H2,(H,19,20).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 4-phenylsulfanylbutanoate?
[2-(cyclohexylamino)-2-oxoethyl] 4-phenylsulfanylbutanoate has a molecular weight of 335.47 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 4-phenylsulfanylbutanoate is sourced from PubChem (CID 86932164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).