4-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)amino]-4-methylpentanoic acid

C17H21N3O5 — CID 119357294

IUPAC4-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)amino]-4-methylpentanoic acid
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)NC(C)(C)CCC(=O)O)ccc21
InChIInChI=1S/C17H21N3O5/c1-4-20-12-6-5-10(9-11(12)18-15(24)16(20)25)14(23)19-17(2,3)8-7-13(21)22/h5-6,9H,4,7-8H2,1-3H3,(H,18,24)(H,19,23)(H,21,22)
InChIKeyCPEXFMKPGVHYPN-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.08
Rot. Bonds6

About 4-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)amino]-4-methylpentanoic acid

4-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 119357294) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)amino]-4-methylpentanoic acid
PubChem CID119357294
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name4-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)amino]-4-methylpentanoic acid
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)NC(C)(C)CCC(=O)O)ccc21
InChIInChI=1S/C17H21N3O5/c1-4-20-12-6-5-10(9-11(12)18-15(24)16(20)25)14(23)19-17(2,3)8-7-13(21)22/h5-6,9H,4,7-8H2,1-3H3,(H,18,24)(H,19,23)(H,21,22)
InChIKeyCPEXFMKPGVHYPN-UHFFFAOYSA-N
XLogP1.08
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)amino]-4-methylpentanoic acid with MolForge

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 119523999
N-(1-amino-2,3-dimethylbutan-2-yl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide;hydrochloride
CID 119607970
3-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]propanoic acid
CID 119362416
N-[(2S)-butan-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 2557057
1-ethyl-N-[(2R)-2-(ethylamino)propyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 120653143
1-ethyl-2,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-quinoxaline-6-carboxamide
CID 27742876
1-ethyl-N-(3-methoxypropyl)-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 35513573
2-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]acetic acid
CID 119346233
N-(cyclohexylmethyl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 2574060
1-ethyl-N-[(3-methylphenyl)methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 33279242
1-ethyl-N-(2-methylpiperidin-4-yl)-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 120600709
1-ethyl-2,3-dioxo-N-(2-piperazin-1-ylethyl)-4H-quinoxaline-6-carboxamide;hydrochloride
CID 119447949

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)amino]-4-methylpentanoic acid (CID 119357294) is 4-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)amino]-4-methylpentanoic acid is CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC(C)(C)CCC(=O)O)ccc21.
What is the InChIKey of 4-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is CPEXFMKPGVHYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-4-20-12-6-5-10(9-11(12)18-15(24)16(20)25)14(23)19-17(2,3)8-7-13(21)22/h5-6,9H,4,7-8H2,1-3H3,(H,18,24)(H,19,23)(H,21,22).
What are the key properties of 4-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)amino]-4-methylpentanoic acid?
4-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 347.37 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119357294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).