[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate

C20H25N3O3S — CID 98595933

IUPAC[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
SMILESC[C@H](OC(=O)CSc1cnc2ccccc2n1)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C20H25N3O3S/c1-13-7-3-4-8-15(13)23-20(25)14(2)26-19(24)12-27-18-11-21-16-9-5-6-10-17(16)22-18/h5-6,9-11,13-15H,3-4,7-8,12H2,1-2H3,(H,23,25)/t13-,14-,15+/m0/s1
InChIKeyAWAWXXKDECANFQ-SOUVJXGZSA-N
MW387.51 g/mol
LogP3.35
Rot. Bonds6

About [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate

[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate (PubChem CID 98595933) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
PubChem CID98595933
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
SMILESC[C@H](OC(=O)CSc1cnc2ccccc2n1)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C20H25N3O3S/c1-13-7-3-4-8-15(13)23-20(25)14(2)26-19(24)12-27-18-11-21-16-9-5-6-10-17(16)22-18/h5-6,9-11,13-15H,3-4,7-8,12H2,1-2H3,(H,23,25)/t13-,14-,15+/m0/s1
InChIKeyAWAWXXKDECANFQ-SOUVJXGZSA-N
XLogP3.35
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 124725044
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7736007
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-quinoxalin-2-ylsulfanylacetate
CID 46825293
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 46794232
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 46794172
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 33485557
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783269
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 46794162
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 46794119
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 24979821
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 46794132
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7229605

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate?
The IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate (CID 98595933) is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate.
What is the SMILES notation for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate?
The canonical SMILES for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate is C[C@H](OC(=O)CSc1cnc2ccccc2n1)C(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate?
The InChIKey is AWAWXXKDECANFQ-SOUVJXGZSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-13-7-3-4-8-15(13)23-20(25)14(2)26-19(24)12-27-18-11-21-16-9-5-6-10-17(16)22-18/h5-6,9-11,13-15H,3-4,7-8,12H2,1-2H3,(H,23,25)/t13-,14-,15+/m0/s1.
What are the key properties of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate?
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate has a molecular weight of 387.51 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate is sourced from PubChem (CID 98595933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).