2-[[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]methyl]butanoic acid

C11H15N3O5 — CID 65219807

IUPAC2-[[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-2-6(10(17)18)5-12-8(15)3-7-4-9(16)14-11(19)13-7/h4,6H,2-3,5H2,1H3,(H,12,15)(H,17,18)(H2,13,14,16,19)
InChIKeyPMGGZSAGJSHAAA-UHFFFAOYSA-N
MW269.26 g/mol
LogP-1.17
Rot. Bonds6

About 2-[[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]methyl]butanoic acid

2-[[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]methyl]butanoic acid (PubChem CID 65219807) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]methyl]butanoic acid
PubChem CID65219807
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name2-[[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-2-6(10(17)18)5-12-8(15)3-7-4-9(16)14-11(19)13-7/h4,6H,2-3,5H2,1H3,(H,12,15)(H,17,18)(H2,13,14,16,19)
InChIKeyPMGGZSAGJSHAAA-UHFFFAOYSA-N
XLogP-1.17
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 ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]methyl]butanoic acid (CID 65219807) is 2-[[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]methyl]butanoic acid is CCC(CNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]methyl]butanoic acid?
The InChIKey is PMGGZSAGJSHAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-2-6(10(17)18)5-12-8(15)3-7-4-9(16)14-11(19)13-7/h4,6H,2-3,5H2,1H3,(H,12,15)(H,17,18)(H2,13,14,16,19).
What are the key properties of 2-[[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]methyl]butanoic acid?
2-[[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]methyl]butanoic acid has a molecular weight of 269.26 g/mol, XLogP of -1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65219807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).