2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methoxybutanoic acid

C11H15N3O6 — CID 62478596

IUPAC2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C11H15N3O6/c1-20-5-3-7(10(17)18)12-9(16)6-14-4-2-8(15)13-11(14)19/h2,4,7H,3,5-6H2,1H3,(H,12,16)(H,17,18)(H,13,15,19)
InChIKeyLIOSQCATXUYBNR-UHFFFAOYSA-N
MW285.26 g/mol
LogP-1.86
Rot. Bonds7

About 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methoxybutanoic acid

2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methoxybutanoic acid (PubChem CID 62478596) has the molecular formula C11H15N3O6 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methoxybutanoic acid
PubChem CID62478596
Molecular FormulaC11H15N3O6
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C11H15N3O6/c1-20-5-3-7(10(17)18)12-9(16)6-14-4-2-8(15)13-11(14)19/h2,4,7H,3,5-6H2,1H3,(H,12,16)(H,17,18)(H,13,15,19)
InChIKeyLIOSQCATXUYBNR-UHFFFAOYSA-N
XLogP-1.86
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methoxybutanoic acid (CID 62478596) is 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methoxybutanoic acid is COCCC(NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methoxybutanoic acid?
The InChIKey is LIOSQCATXUYBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O6/c1-20-5-3-7(10(17)18)12-9(16)6-14-4-2-8(15)13-11(14)19/h2,4,7H,3,5-6H2,1H3,(H,12,16)(H,17,18)(H,13,15,19).
What are the key properties of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methoxybutanoic acid?
2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methoxybutanoic acid has a molecular weight of 285.26 g/mol, XLogP of -1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methoxybutanoic acid is sourced from PubChem (CID 62478596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).