[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate

C22H27NO3S — CID 11922951

IUPAC[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)CSc1ccc2ccccc2c1
InChIInChI=1S/C22H27NO3S/c1-15-6-5-9-20(16(15)2)23-21(24)13-26-22(25)14-27-19-11-10-17-7-3-4-8-18(17)12-19/h3-4,7-8,10-12,15-16,20H,5-6,9,13-14H2,1-2H3,(H,23,24)/t15-,16+,20+/m0/s1
InChIKeyFJCSVQZUHSWFGM-RZQQEMMASA-N
MW385.53 g/mol
LogP4.42
Rot. Bonds6

About [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (PubChem CID 11922951) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
PubChem CID11922951
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)CSc1ccc2ccccc2c1
InChIInChI=1S/C22H27NO3S/c1-15-6-5-9-20(16(15)2)23-21(24)13-26-22(25)14-27-19-11-10-17-7-3-4-8-18(17)12-19/h3-4,7-8,10-12,15-16,20H,5-6,9,13-14H2,1-2H3,(H,23,24)/t15-,16+,20+/m0/s1
InChIKeyFJCSVQZUHSWFGM-RZQQEMMASA-N
XLogP4.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate with MolForge

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Related Compounds

[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-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 11909145
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549546
[2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 16525634
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 11925032
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 11888462
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 42967430
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 11924257
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 5170944
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 11911086
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7925541
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795706

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (CID 11922951) is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)CSc1ccc2ccccc2c1.
What is the InChIKey of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is FJCSVQZUHSWFGM-RZQQEMMASA-N. The full InChI is InChI=1S/C22H27NO3S/c1-15-6-5-9-20(16(15)2)23-21(24)13-26-22(25)14-27-19-11-10-17-7-3-4-8-18(17)12-19/h3-4,7-8,10-12,15-16,20H,5-6,9,13-14H2,1-2H3,(H,23,24)/t15-,16+,20+/m0/s1.
What are the key properties of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 385.53 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 11922951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).