4-methoxy-2-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]butanoic acid

C17H21N3O6 — CID 120702228

IUPAC4-methoxy-2-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]butanoic acid
SMILESCOCCC(NC(=O)CCC(=O)N1CC(=O)Nc2ccccc21)C(=O)O
InChIInChI=1S/C17H21N3O6/c1-26-9-8-12(17(24)25)19-14(21)6-7-16(23)20-10-15(22)18-11-4-2-3-5-13(11)20/h2-5,12H,6-10H2,1H3,(H,18,22)(H,19,21)(H,24,25)
InChIKeyCDQXDHZOGDMOOA-UHFFFAOYSA-N
MW363.37 g/mol
LogP0.36
Rot. Bonds8

About 4-methoxy-2-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]butanoic acid

4-methoxy-2-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]butanoic acid (PubChem CID 120702228) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4-methoxy-2-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]butanoic acid
PubChem CID120702228
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name4-methoxy-2-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]butanoic acid
SMILESCOCCC(NC(=O)CCC(=O)N1CC(=O)Nc2ccccc21)C(=O)O
InChIInChI=1S/C17H21N3O6/c1-26-9-8-12(17(24)25)19-14(21)6-7-16(23)20-10-15(22)18-11-4-2-3-5-13(11)20/h2-5,12H,6-10H2,1H3,(H,18,22)(H,19,21)(H,24,25)
InChIKeyCDQXDHZOGDMOOA-UHFFFAOYSA-N
XLogP0.36
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]butanoic acid (CID 120702228) is 4-methoxy-2-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]butanoic acid is COCCC(NC(=O)CCC(=O)N1CC(=O)Nc2ccccc21)C(=O)O.
What is the InChIKey of 4-methoxy-2-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]butanoic acid?
The InChIKey is CDQXDHZOGDMOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-26-9-8-12(17(24)25)19-14(21)6-7-16(23)20-10-15(22)18-11-4-2-3-5-13(11)20/h2-5,12H,6-10H2,1H3,(H,18,22)(H,19,21)(H,24,25).
What are the key properties of 4-methoxy-2-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]butanoic acid?
4-methoxy-2-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]butanoic acid has a molecular weight of 363.37 g/mol, XLogP of 0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]butanoic acid is sourced from PubChem (CID 120702228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).