2-amino-3-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)propanoic acid

C13H15N3O4 — CID 20720127

IUPAC2-amino-3-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)propanoic acid
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2c(CC(N)C(=O)O)c1C
InChIInChI=1S/C13H15N3O4/c1-5-3-9-10(16-12(18)11(17)15-9)7(6(5)2)4-8(14)13(19)20/h3,8H,4,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeySYXZEELNVAPQEV-UHFFFAOYSA-N
MW277.28 g/mol
LogP-0.21
Rot. Bonds3

About 2-amino-3-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)propanoic acid

2-amino-3-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)propanoic acid (PubChem CID 20720127) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-amino-3-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)propanoic acid
PubChem CID20720127
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-amino-3-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)propanoic acid
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2c(CC(N)C(=O)O)c1C
InChIInChI=1S/C13H15N3O4/c1-5-3-9-10(16-12(18)11(17)15-9)7(6(5)2)4-8(14)13(19)20/h3,8H,4,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeySYXZEELNVAPQEV-UHFFFAOYSA-N
XLogP-0.21
TPSA129.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.21
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-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)propanoic acid?
The IUPAC name of 2-amino-3-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)propanoic acid (CID 20720127) is 2-amino-3-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)propanoic acid is Cc1cc2[nH]c(=O)c(=O)[nH]c2c(CC(N)C(=O)O)c1C.
What is the InChIKey of 2-amino-3-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)propanoic acid?
The InChIKey is SYXZEELNVAPQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-5-3-9-10(16-12(18)11(17)15-9)7(6(5)2)4-8(14)13(19)20/h3,8H,4,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 2-amino-3-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)propanoic acid?
2-amino-3-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)propanoic acid has a molecular weight of 277.28 g/mol, XLogP of -0.21, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)propanoic acid is sourced from PubChem (CID 20720127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).