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

C14H15N3O5 — CID 119346233

IUPAC2-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]acetic acid
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)CC(=O)O)ccc21
InChIInChI=1S/C14H15N3O5/c1-3-17-10-5-4-8(13(21)16(2)7-11(18)19)6-9(10)15-12(20)14(17)22/h4-6H,3,7H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyKEGVEOPFDAWTTN-UHFFFAOYSA-N
MW305.29 g/mol
LogP-0.13
Rot. Bonds4

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

2-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]acetic acid (PubChem CID 119346233) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]acetic acid
PubChem CID119346233
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name2-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]acetic acid
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)CC(=O)O)ccc21
InChIInChI=1S/C14H15N3O5/c1-3-17-10-5-4-8(13(21)16(2)7-11(18)19)6-9(10)15-12(20)14(17)22/h4-6H,3,7H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyKEGVEOPFDAWTTN-UHFFFAOYSA-N
XLogP-0.13
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]propanoic acid
CID 119362416
N-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 39735329
N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 55580069
1-ethyl-N-methyl-2,3-dioxo-N-pyrrolidin-3-yl-4H-quinoxaline-6-carboxamide
CID 119553318
N-[(2S)-butan-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 2557057
N-(cyclohexylmethyl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 2574060
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
1-ethyl-N-[(2R)-2-(ethylamino)propyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 120653143
4-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)amino]-4-methylpentanoic acid
CID 119357294
N-(1-amino-2-methylpropan-2-yl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 119523999
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 2-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]acetic acid?
The IUPAC name of 2-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]acetic acid (CID 119346233) is 2-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]acetic acid is CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)CC(=O)O)ccc21.
What is the InChIKey of 2-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]acetic acid?
The InChIKey is KEGVEOPFDAWTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-3-17-10-5-4-8(13(21)16(2)7-11(18)19)6-9(10)15-12(20)14(17)22/h4-6H,3,7H2,1-2H3,(H,15,20)(H,18,19).
What are the key properties of 2-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]acetic acid?
2-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]acetic acid has a molecular weight of 305.29 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]acetic acid is sourced from PubChem (CID 119346233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).