[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate

C20H26N2O6S — CID 7871968

IUPAC[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
SMILESC[C@@H](OC(=O)CSc1ccc2c(c1)OCCO2)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H26N2O6S/c1-13(19(24)22-20(25)21-14-5-3-2-4-6-14)28-18(23)12-29-15-7-8-16-17(11-15)27-10-9-26-16/h7-8,11,13-14H,2-6,9-10,12H2,1H3,(H2,21,22,24,25)/t13-/m1/s1
InChIKeyIXFIFGMVGZKXLG-CYBMUJFWSA-N
MW422.50 g/mol
LogP2.64
Rot. Bonds6

About [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate (PubChem CID 7871968) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate.

Molecular Properties

Compound Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
PubChem CID7871968
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
SMILESC[C@@H](OC(=O)CSc1ccc2c(c1)OCCO2)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H26N2O6S/c1-13(19(24)22-20(25)21-14-5-3-2-4-6-14)28-18(23)12-29-15-7-8-16-17(11-15)27-10-9-26-16/h7-8,11,13-14H,2-6,9-10,12H2,1H3,(H2,21,22,24,25)/t13-/m1/s1
InChIKeyIXFIFGMVGZKXLG-CYBMUJFWSA-N
XLogP2.64
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525030
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737517
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7871945
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737413
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 41319800
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597323
(2S)-N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 8988675
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883338
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7871971
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737452
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 55326912
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737434

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate (CID 7871968) is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate.
What is the SMILES notation for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The canonical SMILES for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate is C[C@@H](OC(=O)CSc1ccc2c(c1)OCCO2)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The InChIKey is IXFIFGMVGZKXLG-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-13(19(24)22-20(25)21-14-5-3-2-4-6-14)28-18(23)12-29-15-7-8-16-17(11-15)27-10-9-26-16/h7-8,11,13-14H,2-6,9-10,12H2,1H3,(H2,21,22,24,25)/t13-/m1/s1.
What are the key properties of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate has a molecular weight of 422.50 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate is sourced from PubChem (CID 7871968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).