[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate

C22H28N2O3S — CID 11888462

IUPAC[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)nc2ccccc12
InChIInChI=1S/C22H28N2O3S/c1-14-7-6-10-18(16(14)3)23-20(25)12-27-22(26)13-28-21-11-15(2)17-8-4-5-9-19(17)24-21/h4-5,8-9,11,14,16,18H,6-7,10,12-13H2,1-3H3,(H,23,25)/t14-,16+,18-/m1/s1
InChIKeyYUVCFCDZZFRFED-UWWQBHOKSA-N
MW400.54 g/mol
LogP4.12
Rot. Bonds6

About [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate

[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate (PubChem CID 11888462) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
PubChem CID11888462
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)nc2ccccc12
InChIInChI=1S/C22H28N2O3S/c1-14-7-6-10-18(16(14)3)23-20(25)12-27-22(26)13-28-21-11-15(2)17-8-4-5-9-19(17)24-21/h4-5,8-9,11,14,16,18H,6-7,10,12-13H2,1-3H3,(H,23,25)/t14-,16+,18-/m1/s1
InChIKeyYUVCFCDZZFRFED-UWWQBHOKSA-N
XLogP4.12
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 11922951
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 11918302
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175268
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 11893288
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175271
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 5170944
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 11925032
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 11918533
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 11924257
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 11909145
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 7783372
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7377024

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate?
The IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate (CID 11888462) is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate?
The canonical SMILES for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate is Cc1cc(SCC(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)nc2ccccc12.
What is the InChIKey of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate?
The InChIKey is YUVCFCDZZFRFED-UWWQBHOKSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-14-7-6-10-18(16(14)3)23-20(25)12-27-22(26)13-28-21-11-15(2)17-8-4-5-9-19(17)24-21/h4-5,8-9,11,14,16,18H,6-7,10,12-13H2,1-3H3,(H,23,25)/t14-,16+,18-/m1/s1.
What are the key properties of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate?
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate has a molecular weight of 400.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 11888462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).