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

C13H19N3O5 — CID 79813727

IUPAC2-ethyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCCC(CC)(NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-4-13(5-2,11(19)20)14-9(17)8-16-7-6-10(18)15(3)12(16)21/h6-7H,4-5,8H2,1-3H3,(H,14,17)(H,19,20)
InChIKeyGBZMUDCHQRAPOW-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.69
Rot. Bonds6

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

2-ethyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid (PubChem CID 79813727) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-ethyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
PubChem CID79813727
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name2-ethyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCCC(CC)(NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-4-13(5-2,11(19)20)14-9(17)8-16-7-6-10(18)15(3)12(16)21/h6-7H,4-5,8H2,1-3H3,(H,14,17)(H,19,20)
InChIKeyGBZMUDCHQRAPOW-UHFFFAOYSA-N
XLogP-0.69
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 2-ethyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid (CID 79813727) is 2-ethyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid is CCC(CC)(NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The InChIKey is GBZMUDCHQRAPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-4-13(5-2,11(19)20)14-9(17)8-16-7-6-10(18)15(3)12(16)21/h6-7H,4-5,8H2,1-3H3,(H,14,17)(H,19,20).
What are the key properties of 2-ethyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
2-ethyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 79813727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).