3-amino-2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid

C11H11N3O4 — CID 117375297

IUPAC3-amino-2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid
SMILESNCC(C(=O)O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C11H11N3O4/c12-4-6(11(17)18)5-1-2-7-8(3-5)14-10(16)9(15)13-7/h1-3,6H,4,12H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyRFMYHRVRVFRTNQ-UHFFFAOYSA-N
MW249.23 g/mol
LogP-0.66
Rot. Bonds3

About 3-amino-2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid

3-amino-2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid (PubChem CID 117375297) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 3-amino-2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid
PubChem CID117375297
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name3-amino-2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid
SMILESNCC(C(=O)O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C11H11N3O4/c12-4-6(11(17)18)5-1-2-7-8(3-5)14-10(16)9(15)13-7/h1-3,6H,4,12H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyRFMYHRVRVFRTNQ-UHFFFAOYSA-N
XLogP-0.66
TPSA129.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)acetic acid
CID 82389538
3-amino-2-(1-cyclopropyl-2-oxo-3H-benzimidazol-5-yl)propanoic acid
CID 117407033
6-(1-hydroxyethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 61088243
2-(3-methyl-2-oxo-1H-quinolin-6-yl)butanoic acid
CID 116997669
3-amino-2-(4-chloro-3-methylphenyl)propanoic acid
CID 83835403
5-amino-5-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-methylpentanamide
CID 62933997
methyl 5-amino-5-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)pentanoate
CID 60860320
(2S)-3-amino-2-(4-cyanophenyl)propanoic acid
CID 57364978
4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid
CID 82118893
6-(1-hydroxyoctyl)-1,4-dihydroquinoxaline-2,3-dione
CID 61089199
3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839
6-[amino-(4-ethylphenyl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 43823405

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid?
The IUPAC name of 3-amino-2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid (CID 117375297) is 3-amino-2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid is NCC(C(=O)O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1.
What is the InChIKey of 3-amino-2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid?
The InChIKey is RFMYHRVRVFRTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c12-4-6(11(17)18)5-1-2-7-8(3-5)14-10(16)9(15)13-7/h1-3,6H,4,12H2,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 3-amino-2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid?
3-amino-2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid has a molecular weight of 249.23 g/mol, XLogP of -0.66, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid is sourced from PubChem (CID 117375297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).