[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate

C22H22N4O4 — CID 8959179

IUPAC[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)O[C@@H](C)C(=O)NC(=O)NCc3ccccc3)cc2nc1C
InChIInChI=1S/C22H22N4O4/c1-13-14(2)25-19-11-17(9-10-18(19)24-13)21(28)30-15(3)20(27)26-22(29)23-12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H2,23,26,27,29)/t15-/m0/s1
InChIKeySLIZAHWIHSFLNN-HNNXBMFYSA-N
MW406.44 g/mol
LogP2.82
Rot. Bonds5

About [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate

[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate (PubChem CID 8959179) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
PubChem CID8959179
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)O[C@@H](C)C(=O)NC(=O)NCc3ccccc3)cc2nc1C
InChIInChI=1S/C22H22N4O4/c1-13-14(2)25-19-11-17(9-10-18(19)24-13)21(28)30-15(3)20(27)26-22(29)23-12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H2,23,26,27,29)/t15-/m0/s1
InChIKeySLIZAHWIHSFLNN-HNNXBMFYSA-N
XLogP2.82
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate with MolForge

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Related Compounds

[1-oxo-1-(propylamino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18092071
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959112
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 7676841
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
CID 46659339
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8954963
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 46619422
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 55419042
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958469
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959157
[1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391717
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656670
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55423672

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The IUPAC name of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate (CID 8959179) is [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate.
What is the SMILES notation for [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The canonical SMILES for [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate is Cc1nc2ccc(C(=O)O[C@@H](C)C(=O)NC(=O)NCc3ccccc3)cc2nc1C.
What is the InChIKey of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The InChIKey is SLIZAHWIHSFLNN-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-13-14(2)25-19-11-17(9-10-18(19)24-13)21(28)30-15(3)20(27)26-22(29)23-12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H2,23,26,27,29)/t15-/m0/s1.
What are the key properties of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate is sourced from PubChem (CID 8959179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).