4-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid

C11H15N3O5 — CID 43355097

IUPAC4-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCn1c(=O)ccn(CC(=O)NCCCC(=O)O)c1=O
InChIInChI=1S/C11H15N3O5/c1-13-9(16)4-6-14(11(13)19)7-8(15)12-5-2-3-10(17)18/h4,6H,2-3,5,7H2,1H3,(H,12,15)(H,17,18)
InChIKeyBGQXXVJELZUJPA-UHFFFAOYSA-N
MW269.26 g/mol
LogP-1.47
Rot. Bonds6

About 4-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid

4-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid (PubChem CID 43355097) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
PubChem CID43355097
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name4-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCn1c(=O)ccn(CC(=O)NCCCC(=O)O)c1=O
InChIInChI=1S/C11H15N3O5/c1-13-9(16)4-6-14(11(13)19)7-8(15)12-5-2-3-10(17)18/h4,6H,2-3,5,7H2,1H3,(H,12,15)(H,17,18)
InChIKeyBGQXXVJELZUJPA-UHFFFAOYSA-N
XLogP-1.47
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid (CID 43355097) is 4-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid is Cn1c(=O)ccn(CC(=O)NCCCC(=O)O)c1=O.
What is the InChIKey of 4-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The InChIKey is BGQXXVJELZUJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-13-9(16)4-6-14(11(13)19)7-8(15)12-5-2-3-10(17)18/h4,6H,2-3,5,7H2,1H3,(H,12,15)(H,17,18).
What are the key properties of 4-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
4-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid has a molecular weight of 269.26 g/mol, XLogP of -1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 43355097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).