3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylpropanoic acid

C10H13N3O5 — CID 55105061

IUPAC3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H13N3O5/c1-5(9(16)17)4-11-7(14)2-6-3-8(15)13-10(18)12-6/h3,5H,2,4H2,1H3,(H,11,14)(H,16,17)(H2,12,13,15,18)
InChIKeyYHOSCRPETPQLRH-UHFFFAOYSA-N
MW255.23 g/mol
LogP-1.56
Rot. Bonds5

About 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylpropanoic acid

3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylpropanoic acid (PubChem CID 55105061) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylpropanoic acid
PubChem CID55105061
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H13N3O5/c1-5(9(16)17)4-11-7(14)2-6-3-8(15)13-10(18)12-6/h3,5H,2,4H2,1H3,(H,11,14)(H,16,17)(H2,12,13,15,18)
InChIKeyYHOSCRPETPQLRH-UHFFFAOYSA-N
XLogP-1.56
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-1.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylpropanoic acid (CID 55105061) is 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylpropanoic acid is CC(CNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O.
What is the InChIKey of 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylpropanoic acid?
The InChIKey is YHOSCRPETPQLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-5(9(16)17)4-11-7(14)2-6-3-8(15)13-10(18)12-6/h3,5H,2,4H2,1H3,(H,11,14)(H,16,17)(H2,12,13,15,18).
What are the key properties of 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylpropanoic acid?
3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylpropanoic acid has a molecular weight of 255.23 g/mol, XLogP of -1.56, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 55105061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).