[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

C19H27N3O7S — CID 41152208

IUPAC[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1
InChIInChI=1S/C19H27N3O7S/c1-5-20-19(25)21-17(23)14(4)29-18(24)15-7-6-8-16(9-15)30(26,27)22-10-12(2)28-13(3)11-22/h6-9,12-14H,5,10-11H2,1-4H3,(H2,20,21,23,25)/t12-,13-,14+/m1/s1
InChIKeyXPQIUPGDGIEPKQ-MCIONIFRSA-N
MW441.51 g/mol
LogP0.88
Rot. Bonds6

About [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (PubChem CID 41152208) has the molecular formula C19H27N3O7S and a molecular weight of 441.51 g/mol. Its IUPAC name is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
PubChem CID41152208
Molecular FormulaC19H27N3O7S
Molecular Weight441.51 g/mol
Exact Mass441.16
IUPAC Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1
InChIInChI=1S/C19H27N3O7S/c1-5-20-19(25)21-17(23)14(4)29-18(24)15-7-6-8-16(9-15)30(26,27)22-10-12(2)28-13(3)11-22/h6-9,12-14H,5,10-11H2,1-4H3,(H2,20,21,23,25)/t12-,13-,14+/m1/s1
InChIKeyXPQIUPGDGIEPKQ-MCIONIFRSA-N
XLogP0.88
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525951
[(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 99852184
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16560470
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525930
propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 46544170
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577637
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one
CID 60872098
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562979
[(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 25398309
[(1S)-2-oxo-1,2-diphenylethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 51695432
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 2579679
[2-(methylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525926

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (CID 41152208) is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.
What is the SMILES notation for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The canonical SMILES for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1.
What is the InChIKey of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The InChIKey is XPQIUPGDGIEPKQ-MCIONIFRSA-N. The full InChI is InChI=1S/C19H27N3O7S/c1-5-20-19(25)21-17(23)14(4)29-18(24)15-7-6-8-16(9-15)30(26,27)22-10-12(2)28-13(3)11-22/h6-9,12-14H,5,10-11H2,1-4H3,(H2,20,21,23,25)/t12-,13-,14+/m1/s1.
What are the key properties of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate has a molecular weight of 441.51 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 41152208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).