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

C18H23N3O3 — CID 8959112

IUPAC[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)O[C@@H](C)C(=O)NCC(C)C)cc2nc1C
InChIInChI=1S/C18H23N3O3/c1-10(2)9-19-17(22)13(5)24-18(23)14-6-7-15-16(8-14)21-12(4)11(3)20-15/h6-8,10,13H,9H2,1-5H3,(H,19,22)/t13-/m0/s1
InChIKeyIIKDORNMYHKRSM-ZDUSSCGKSA-N
MW329.40 g/mol
LogP2.56
Rot. Bonds5

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

[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate (PubChem CID 8959112) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
PubChem CID8959112
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)O[C@@H](C)C(=O)NCC(C)C)cc2nc1C
InChIInChI=1S/C18H23N3O3/c1-10(2)9-19-17(22)13(5)24-18(23)14-6-7-15-16(8-14)21-12(4)11(3)20-15/h6-8,10,13H,9H2,1-5H3,(H,19,22)/t13-/m0/s1
InChIKeyIIKDORNMYHKRSM-ZDUSSCGKSA-N
XLogP2.56
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(propylamino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18092071
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 8890040
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55423672
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 9064796
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959157
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656670
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959179
[1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391717
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717162
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959161
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18199378
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717161

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The IUPAC name of [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate (CID 8959112) is [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The canonical SMILES for [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate is Cc1nc2ccc(C(=O)O[C@@H](C)C(=O)NCC(C)C)cc2nc1C.
What is the InChIKey of [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The InChIKey is IIKDORNMYHKRSM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-10(2)9-19-17(22)13(5)24-18(23)14-6-7-15-16(8-14)21-12(4)11(3)20-15/h6-8,10,13H,9H2,1-5H3,(H,19,22)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate is sourced from PubChem (CID 8959112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).