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

C12H13N3O4 — CID 137348123

IUPAC(2S)-2-amino-4-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)butanoic acid
SMILESN[C@@H](CCc1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O
InChIInChI=1S/C12H13N3O4/c13-7(12(18)19)3-1-6-2-4-8-9(5-6)15-11(17)10(16)14-8/h2,4-5,7H,1,3,13H2,(H,14,16)(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyHOBORVHHDCBXLX-ZETCQYMHSA-N
MW263.25 g/mol
LogP-0.44
Rot. Bonds4

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

(2S)-2-amino-4-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)butanoic acid (PubChem CID 137348123) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is (2S)-2-amino-4-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)butanoic acid
PubChem CID137348123
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name(2S)-2-amino-4-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)butanoic acid
SMILESN[C@@H](CCc1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O
InChIInChI=1S/C12H13N3O4/c13-7(12(18)19)3-1-6-2-4-8-9(5-6)15-11(17)10(16)14-8/h2,4-5,7H,1,3,13H2,(H,14,16)(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyHOBORVHHDCBXLX-ZETCQYMHSA-N
XLogP-0.44
TPSA129.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
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 (2S)-2-amino-4-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)butanoic acid (CID 137348123) is (2S)-2-amino-4-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)butanoic acid is N[C@@H](CCc1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)butanoic acid?
The InChIKey is HOBORVHHDCBXLX-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13N3O4/c13-7(12(18)19)3-1-6-2-4-8-9(5-6)15-11(17)10(16)14-8/h2,4-5,7H,1,3,13H2,(H,14,16)(H,15,17)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-4-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)butanoic acid?
(2S)-2-amino-4-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)butanoic acid has a molecular weight of 263.25 g/mol, XLogP of -0.44, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)butanoic acid is sourced from PubChem (CID 137348123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).