[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate

C22H23N3O3 — CID 8538167

IUPAC[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
SMILESCC(C)C[C@H](NC(=O)COC(=O)c1ccc2nccnc2c1)c1ccccc1
InChIInChI=1S/C22H23N3O3/c1-15(2)12-19(16-6-4-3-5-7-16)25-21(26)14-28-22(27)17-8-9-18-20(13-17)24-11-10-23-18/h3-11,13,15,19H,12,14H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyAAKLZTVCGGYKSE-IBGZPJMESA-N
MW377.44 g/mol
LogP3.69
Rot. Bonds7

About [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate

[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate (PubChem CID 8538167) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
PubChem CID8538167
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
SMILESCC(C)C[C@H](NC(=O)COC(=O)c1ccc2nccnc2c1)c1ccccc1
InChIInChI=1S/C22H23N3O3/c1-15(2)12-19(16-6-4-3-5-7-16)25-21(26)14-28-22(27)17-8-9-18-20(13-17)24-11-10-23-18/h3-11,13,15,19H,12,14H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyAAKLZTVCGGYKSE-IBGZPJMESA-N
XLogP3.69
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8533848
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676763
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] quinoxaline-6-carboxylate
CID 7677365
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 8511836
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677460
(2-benzamido-2-oxoethyl) quinoxaline-6-carboxylate
CID 7676886
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8534667
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 8565935
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] quinoxaline-6-carboxylate
CID 8953636
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 8513496
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] quinoxaline-6-carboxylate
CID 8953625
2-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 94870263

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate?
The IUPAC name of [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate (CID 8538167) is [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate.
What is the SMILES notation for [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate?
The canonical SMILES for [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate is CC(C)C[C@H](NC(=O)COC(=O)c1ccc2nccnc2c1)c1ccccc1.
What is the InChIKey of [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate?
The InChIKey is AAKLZTVCGGYKSE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O3/c1-15(2)12-19(16-6-4-3-5-7-16)25-21(26)14-28-22(27)17-8-9-18-20(13-17)24-11-10-23-18/h3-11,13,15,19H,12,14H2,1-2H3,(H,25,26)/t19-/m0/s1.
What are the key properties of [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate?
[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate is sourced from PubChem (CID 8538167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).