4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]butanoic acid

C11H15N3O5 — CID 108788657

IUPAC4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H15N3O5/c15-8(12-5-1-2-10(17)18)3-6-14-7-4-9(16)13-11(14)19/h4,7H,1-3,5-6H2,(H,12,15)(H,17,18)(H,13,16,19)
InChIKeyAGNZZIRLMIYCBL-UHFFFAOYSA-N
MW269.26 g/mol
LogP-1.09
Rot. Bonds7

About 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]butanoic acid

4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]butanoic acid (PubChem CID 108788657) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]butanoic acid
PubChem CID108788657
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H15N3O5/c15-8(12-5-1-2-10(17)18)3-6-14-7-4-9(16)13-11(14)19/h4,7H,1-3,5-6H2,(H,12,15)(H,17,18)(H,13,16,19)
InChIKeyAGNZZIRLMIYCBL-UHFFFAOYSA-N
XLogP-1.09
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]hexanoic acid
CID 108788654
3-(2,4-dioxopyrimidin-1-yl)-N-[10-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]decyl]propanamide
CID 100981619
3-(2,4-dioxopyrimidin-1-yl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]propanamide
CID 91778461
4-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]butanoic acid;formic acid
CID 172564715
N-cyclopentyl-3-(2,4-dioxopyrimidin-1-yl)propanamide
CID 108788640
3-(2,4-dioxopyrimidin-1-yl)-N-(4-hydroxyphenyl)propanamide
CID 108788631
3-(2,4-dioxopyrimidin-1-yl)-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]propanamide
CID 71805242
N-[2-(2,4-dioxopyrimidin-1-yl)ethyl]benzamide
CID 130431983
3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylbenzoic acid
CID 108801568
3-(2,4-dioxopyrimidin-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 108810774
4-(2,4-dioxopyrimidin-1-yl)butanoate
CID 6954146
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]butanoic acid?
The IUPAC name of 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]butanoic acid (CID 108788657) is 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]butanoic acid is O=C(O)CCCNC(=O)CCn1ccc(=O)[nH]c1=O.
What is the InChIKey of 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]butanoic acid?
The InChIKey is AGNZZIRLMIYCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c15-8(12-5-1-2-10(17)18)3-6-14-7-4-9(16)13-11(14)19/h4,7H,1-3,5-6H2,(H,12,15)(H,17,18)(H,13,16,19).
What are the key properties of 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]butanoic acid?
4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]butanoic acid has a molecular weight of 269.26 g/mol, XLogP of -1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 108788657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).