[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

C15H21N3O5S — CID 8532380

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCCOC(=O)NC(=O)COC(=O)CCc1c(C)nc(SC)nc1C
InChIInChI=1S/C15H21N3O5S/c1-5-22-15(21)18-12(19)8-23-13(20)7-6-11-9(2)16-14(24-4)17-10(11)3/h5-8H2,1-4H3,(H,18,19,21)
InChIKeyDASZOCKICCWGBV-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.56
Rot. Bonds7

About [2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 8532380) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID8532380
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCCOC(=O)NC(=O)COC(=O)CCc1c(C)nc(SC)nc1C
InChIInChI=1S/C15H21N3O5S/c1-5-22-15(21)18-12(19)8-23-13(20)7-6-11-9(2)16-14(24-4)17-10(11)3/h5-8H2,1-4H3,(H,18,19,21)
InChIKeyDASZOCKICCWGBV-UHFFFAOYSA-N
XLogP1.56
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8533966
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8668001
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8531591
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46827653
[2-(cyclopentylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530453
ethyl 4-[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]piperazine-1-carboxylate
CID 8531548
methyl (2S,3S)-2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate
CID 8667988
[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530792
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534655
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534050
methyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate
CID 8530834
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide
CID 51204837

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (CID 8532380) is [2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is CCOC(=O)NC(=O)COC(=O)CCc1c(C)nc(SC)nc1C.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is DASZOCKICCWGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-5-22-15(21)18-12(19)8-23-13(20)7-6-11-9(2)16-14(24-4)17-10(11)3/h5-8H2,1-4H3,(H,18,19,21).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 355.42 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 8532380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).