[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate

C19H27NO3S — CID 3888275

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCC1CCCC(NC(=O)COC(=O)CCSc2ccccc2)C1C
InChIInChI=1S/C19H27NO3S/c1-14-7-6-10-17(15(14)2)20-18(21)13-23-19(22)11-12-24-16-8-4-3-5-9-16/h3-5,8-9,14-15,17H,6-7,10-13H2,1-2H3,(H,20,21)
InChIKeySDPZJIKOBPYHLQ-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.65
Rot. Bonds7

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 3888275) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID3888275
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCC1CCCC(NC(=O)COC(=O)CCSc2ccccc2)C1C
InChIInChI=1S/C19H27NO3S/c1-14-7-6-10-17(15(14)2)20-18(21)13-23-19(22)11-12-24-16-8-4-3-5-9-16/h3-5,8-9,14-15,17H,6-7,10-13H2,1-2H3,(H,20,21)
InChIKeySDPZJIKOBPYHLQ-UHFFFAOYSA-N
XLogP3.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.65
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-(Cyclopentylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 2353564
[2-(Cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
[2-Oxo-2-(2-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16496039
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 24819842
[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
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25163664
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-benzylsulfanylacetate
CID 4081289

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 3888275) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate is CC1CCCC(NC(=O)COC(=O)CCSc2ccccc2)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is SDPZJIKOBPYHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-14-7-6-10-17(15(14)2)20-18(21)13-23-19(22)11-12-24-16-8-4-3-5-9-16/h3-5,8-9,14-15,17H,6-7,10-13H2,1-2H3,(H,20,21).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 349.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 3888275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).