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

C11H15N3O5 — CID 43354743

IUPAC3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCCC(=O)O
InChIInChI=1S/C11H15N3O5/c1-6-7(10(18)14-11(19)13-6)2-3-8(15)12-5-4-9(16)17/h2-5H2,1H3,(H,12,15)(H,16,17)(H2,13,14,18,19)
InChIKeyXJNKCHZZPNTXGG-UHFFFAOYSA-N
MW269.26 g/mol
LogP-1.10
Rot. Bonds6

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

3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid (PubChem CID 43354743) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid
PubChem CID43354743
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCCC(=O)O
InChIInChI=1S/C11H15N3O5/c1-6-7(10(18)14-11(19)13-6)2-3-8(15)12-5-4-9(16)17/h2-5H2,1H3,(H,12,15)(H,16,17)(H2,13,14,18,19)
InChIKeyXJNKCHZZPNTXGG-UHFFFAOYSA-N
XLogP-1.10
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.10
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]propanoic acid?
The IUPAC name of 3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid (CID 43354743) is 3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid is Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCCC(=O)O.
What is the InChIKey of 3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid?
The InChIKey is XJNKCHZZPNTXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-6-7(10(18)14-11(19)13-6)2-3-8(15)12-5-4-9(16)17/h2-5H2,1H3,(H,12,15)(H,16,17)(H2,13,14,18,19).
What are the key properties of 3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid?
3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid has a molecular weight of 269.26 g/mol, XLogP of -1.10, 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]propanoic acid is sourced from PubChem (CID 43354743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).