[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfinylbenzoate

C16H22N2O5S — CID 55423388

IUPAC[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OC(C)C(=O)NC(=O)NC(C)C
InChIInChI=1S/C16H22N2O5S/c1-5-24(22)13-9-7-6-8-12(13)15(20)23-11(4)14(19)18-16(21)17-10(2)3/h6-11H,5H2,1-4H3,(H2,17,18,19,21)
InChIKeyBJSYFMUBDPJLEV-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.59
Rot. Bonds6

About [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfinylbenzoate

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfinylbenzoate (PubChem CID 55423388) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfinylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfinylbenzoate
PubChem CID55423388
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OC(C)C(=O)NC(=O)NC(C)C
InChIInChI=1S/C16H22N2O5S/c1-5-24(22)13-9-7-6-8-12(13)15(20)23-11(4)14(19)18-16(21)17-10(2)3/h6-11H,5H2,1-4H3,(H2,17,18,19,21)
InChIKeyBJSYFMUBDPJLEV-UHFFFAOYSA-N
XLogP1.59
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfanylbenzoate
CID 8959482
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916388
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfanylbenzoate
CID 8959481
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11924941
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927055
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfonylbenzoate
CID 9307981
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908222
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 30126317
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
CID 11935994
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908143
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908147
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
CID 11936072

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfinylbenzoate?
The IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfinylbenzoate (CID 55423388) is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfinylbenzoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfinylbenzoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfinylbenzoate is CCS(=O)c1ccccc1C(=O)OC(C)C(=O)NC(=O)NC(C)C.
What is the InChIKey of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfinylbenzoate?
The InChIKey is BJSYFMUBDPJLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-5-24(22)13-9-7-6-8-12(13)15(20)23-11(4)14(19)18-16(21)17-10(2)3/h6-11H,5H2,1-4H3,(H2,17,18,19,21).
What are the key properties of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfinylbenzoate?
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfinylbenzoate has a molecular weight of 354.43 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfinylbenzoate is sourced from PubChem (CID 55423388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).