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

C12H13N3O4 — CID 13021360

IUPAC2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-2-methylpropanoic acid
SMILESCC(N)(Cc1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O
InChIInChI=1S/C12H13N3O4/c1-12(13,11(18)19)5-6-2-3-7-8(4-6)15-10(17)9(16)14-7/h2-4H,5,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeySWVWOGRMSDFNHQ-UHFFFAOYSA-N
MW263.25 g/mol
LogP-0.44
Rot. Bonds3

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

2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-2-methylpropanoic acid (PubChem CID 13021360) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-2-methylpropanoic acid
PubChem CID13021360
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-2-methylpropanoic acid
SMILESCC(N)(Cc1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O
InChIInChI=1S/C12H13N3O4/c1-12(13,11(18)19)5-6-2-3-7-8(4-6)15-10(17)9(16)14-7/h2-4H,5,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeySWVWOGRMSDFNHQ-UHFFFAOYSA-N
XLogP-0.44
TPSA129.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-2-methylpropanoic acid?
The IUPAC name of 2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-2-methylpropanoic acid (CID 13021360) is 2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-2-methylpropanoic acid is CC(N)(Cc1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O.
What is the InChIKey of 2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-2-methylpropanoic acid?
The InChIKey is SWVWOGRMSDFNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-12(13,11(18)19)5-6-2-3-7-8(4-6)15-10(17)9(16)14-7/h2-4H,5,13H2,1H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-2-methylpropanoic acid?
2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-2-methylpropanoic acid has a molecular weight of 263.25 g/mol, XLogP of -0.44, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-2-methylpropanoic acid is sourced from PubChem (CID 13021360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).