3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid

C12H17N3O5 — CID 43360815

IUPAC3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC(C)CC(=O)O
InChIInChI=1S/C12H17N3O5/c1-6(5-10(17)18)13-9(16)4-3-8-7(2)14-12(20)15-11(8)19/h6H,3-5H2,1-2H3,(H,13,16)(H,17,18)(H2,14,15,19,20)
InChIKeyQJAPSGCFHLTPHH-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.72
Rot. Bonds6

About 3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid

3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid (PubChem CID 43360815) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
PubChem CID43360815
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC(C)CC(=O)O
InChIInChI=1S/C12H17N3O5/c1-6(5-10(17)18)13-9(16)4-3-8-7(2)14-12(20)15-11(8)19/h6H,3-5H2,1-2H3,(H,13,16)(H,17,18)(H2,14,15,19,20)
InChIKeyQJAPSGCFHLTPHH-UHFFFAOYSA-N
XLogP-0.72
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?
The IUPAC name of 3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid (CID 43360815) is 3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?
The canonical SMILES for 3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid is Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?
The InChIKey is QJAPSGCFHLTPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-6(5-10(17)18)13-9(16)4-3-8-7(2)14-12(20)15-11(8)19/h6H,3-5H2,1-2H3,(H,13,16)(H,17,18)(H2,14,15,19,20).
What are the key properties of 3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?
3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.72, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 43360815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).