[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate

C25H28N2O4 — CID 7637785

IUPAC[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
SMILESCCCCn1c(=O)c(CCC(=O)O[C@@H](C)C(=O)c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C25H28N2O4/c1-4-5-16-27-22-9-7-6-8-20(22)26-21(25(27)30)14-15-23(28)31-18(3)24(29)19-12-10-17(2)11-13-19/h6-13,18H,4-5,14-16H2,1-3H3/t18-/m0/s1
InChIKeyPJSHEXHJNCPVAC-SFHVURJKSA-N
MW420.51 g/mol
LogP4.25
Rot. Bonds9

About [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate (PubChem CID 7637785) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
PubChem CID7637785
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
SMILESCCCCn1c(=O)c(CCC(=O)O[C@@H](C)C(=O)c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C25H28N2O4/c1-4-5-16-27-22-9-7-6-8-20(22)26-21(25(27)30)14-15-23(28)31-18(3)24(29)19-12-10-17(2)11-13-19/h6-13,18H,4-5,14-16H2,1-3H3/t18-/m0/s1
InChIKeyPJSHEXHJNCPVAC-SFHVURJKSA-N
XLogP4.25
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate with MolForge

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Related Compounds

[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 24526344
[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 55420742
[2-(4-fluorophenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 7637882
3-(4-butyl-3-oxoquinoxalin-2-yl)propanoic acid
CID 2432558
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 7637836
[2-(4-ethylphenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 55308579
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 55308516
ethyl 4-[[2-[3-(4-butyl-3-oxoquinoxalin-2-yl)propanoyloxy]acetyl]amino]butanoate
CID 55308605
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate
CID 55307216
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate
CID 51465991
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 2414714
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 2557186

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate?
The IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate (CID 7637785) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate is CCCCn1c(=O)c(CCC(=O)O[C@@H](C)C(=O)c2ccc(C)cc2)nc2ccccc21.
What is the InChIKey of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate?
The InChIKey is PJSHEXHJNCPVAC-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-4-5-16-27-22-9-7-6-8-20(22)26-21(25(27)30)14-15-23(28)31-18(3)24(29)19-12-10-17(2)11-13-19/h6-13,18H,4-5,14-16H2,1-3H3/t18-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate?
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate has a molecular weight of 420.51 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate is sourced from PubChem (CID 7637785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).