[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate

C18H25NO4S — CID 8549546

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C18H25NO4S/c1-13-5-3-4-6-16(13)19-17(20)11-23-18(21)12-24-15-9-7-14(22-2)8-10-15/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,19,20)/t13-,16+/m0/s1
InChIKeyCVBUNCNLKGGTJT-XJKSGUPXSA-N
MW351.47 g/mol
LogP3.03
Rot. Bonds7

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate (PubChem CID 8549546) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
PubChem CID8549546
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C18H25NO4S/c1-13-5-3-4-6-16(13)19-17(20)11-23-18(21)12-24-15-9-7-14(22-2)8-10-15/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,19,20)/t13-,16+/m0/s1
InChIKeyCVBUNCNLKGGTJT-XJKSGUPXSA-N
XLogP3.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate with MolForge

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Related Compounds

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 42967430
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556131
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 11922951
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 11918533
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2583546
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549484
N-[2-(aminomethyl)cyclohexyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 119612327
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 11917580
N-[(1R,2S)-2-methylcyclohexyl]-2-(4-methylphenyl)sulfanylacetamide
CID 894002
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2558019
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 11909145
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2558022

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate (CID 8549546) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate is COc1ccc(SCC(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The InChIKey is CVBUNCNLKGGTJT-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-13-5-3-4-6-16(13)19-17(20)11-23-18(21)12-24-15-9-7-14(22-2)8-10-15/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,19,20)/t13-,16+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate has a molecular weight of 351.47 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate is sourced from PubChem (CID 8549546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).