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

C15H17N3O5 — CID 119362416

IUPAC3-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]propanoic acid
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)CCC(=O)O)ccc21
InChIInChI=1S/C15H17N3O5/c1-3-18-11-5-4-9(8-10(11)16-13(21)15(18)23)14(22)17(2)7-6-12(19)20/h4-5,8H,3,6-7H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyBGWRUAAAELGZAK-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.26
Rot. Bonds5

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

3-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]propanoic acid (PubChem CID 119362416) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]propanoic acid
PubChem CID119362416
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name3-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]propanoic acid
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)CCC(=O)O)ccc21
InChIInChI=1S/C15H17N3O5/c1-3-18-11-5-4-9(8-10(11)16-13(21)15(18)23)14(22)17(2)7-6-12(19)20/h4-5,8H,3,6-7H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyBGWRUAAAELGZAK-UHFFFAOYSA-N
XLogP0.26
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]propanoic acid (CID 119362416) is 3-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]propanoic acid is CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)CCC(=O)O)ccc21.
What is the InChIKey of 3-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]propanoic acid?
The InChIKey is BGWRUAAAELGZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-3-18-11-5-4-9(8-10(11)16-13(21)15(18)23)14(22)17(2)7-6-12(19)20/h4-5,8H,3,6-7H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 3-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]propanoic acid?
3-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]propanoic acid has a molecular weight of 319.32 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 119362416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).