2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-ethylbutanoic acid

C12H17N3O5 — CID 79807328

IUPAC2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-3-12(4-2,10(18)19)14-9(17)7-15-6-5-8(16)13-11(15)20/h5-6H,3-4,7H2,1-2H3,(H,14,17)(H,18,19)(H,13,16,20)
InChIKeyFENZWSGOCBDRTE-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.70
Rot. Bonds6

About 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-ethylbutanoic acid

2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-ethylbutanoic acid (PubChem CID 79807328) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-ethylbutanoic acid
PubChem CID79807328
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-3-12(4-2,10(18)19)14-9(17)7-15-6-5-8(16)13-11(15)20/h5-6H,3-4,7H2,1-2H3,(H,14,17)(H,18,19)(H,13,16,20)
InChIKeyFENZWSGOCBDRTE-UHFFFAOYSA-N
XLogP-0.70
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-ethylbutanoic acid (CID 79807328) is 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-ethylbutanoic acid?
The InChIKey is FENZWSGOCBDRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-3-12(4-2,10(18)19)14-9(17)7-15-6-5-8(16)13-11(15)20/h5-6H,3-4,7H2,1-2H3,(H,14,17)(H,18,19)(H,13,16,20).
What are the key properties of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-ethylbutanoic acid?
2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-ethylbutanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-ethylbutanoic acid is sourced from PubChem (CID 79807328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).