[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylacetate

C18H25NO3S — CID 25162277

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylacetate
SMILESCC(OC(=O)CSc1ccccc1)C(=O)NC1CCCCC1C
InChIInChI=1S/C18H25NO3S/c1-13-8-6-7-11-16(13)19-18(21)14(2)22-17(20)12-23-15-9-4-3-5-10-15/h3-5,9-10,13-14,16H,6-8,11-12H2,1-2H3,(H,19,21)
InChIKeyKQLRRWLXBOSPKE-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.41
Rot. Bonds6

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylacetate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylacetate (PubChem CID 25162277) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylacetate
PubChem CID25162277
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylacetate
SMILESCC(OC(=O)CSc1ccccc1)C(=O)NC1CCCCC1C
InChIInChI=1S/C18H25NO3S/c1-13-8-6-7-11-16(13)19-18(21)14(2)22-17(20)12-23-15-9-4-3-5-10-15/h3-5,9-10,13-14,16H,6-8,11-12H2,1-2H3,(H,19,21)
InChIKeyKQLRRWLXBOSPKE-UHFFFAOYSA-N
XLogP3.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

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Related Compounds

[2-(Benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2357308
[2-(Cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687520
[2-(Cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 3888275
[2-Oxo-2-(2-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16496039
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 24819842
[1-(Benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate
CID 24979100
1-[(1-Cyanocyclohexyl)carbamoyl]ethyl 2-[(4-methylphenyl)sulfanyl]acetate
CID 24979651
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 24979827
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24982764
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 24982898
[2-[1-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25161535

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylacetate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylacetate (CID 25162277) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylacetate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylacetate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylacetate is CC(OC(=O)CSc1ccccc1)C(=O)NC1CCCCC1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylacetate?
The InChIKey is KQLRRWLXBOSPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-13-8-6-7-11-16(13)19-18(21)14(2)22-17(20)12-23-15-9-4-3-5-10-15/h3-5,9-10,13-14,16H,6-8,11-12H2,1-2H3,(H,19,21).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylacetate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylacetate has a molecular weight of 335.47 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylacetate is sourced from PubChem (CID 25162277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).