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

C13H19N3O5 — CID 43356482

IUPAC3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-4-8(2)11(12(19)20)14-9(17)7-16-6-5-10(18)15(3)13(16)21/h5-6,8,11H,4,7H2,1-3H3,(H,14,17)(H,19,20)
InChIKeyZMXKTBXRLZRITK-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.84
Rot. Bonds6

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

3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanoic acid (PubChem CID 43356482) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanoic acid
PubChem CID43356482
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-4-8(2)11(12(19)20)14-9(17)7-16-6-5-10(18)15(3)13(16)21/h5-6,8,11H,4,7H2,1-3H3,(H,14,17)(H,19,20)
InChIKeyZMXKTBXRLZRITK-UHFFFAOYSA-N
XLogP-0.84
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 ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanoic acid (CID 43356482) is 3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanoic acid is CCC(C)C(NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanoic acid?
The InChIKey is ZMXKTBXRLZRITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-4-8(2)11(12(19)20)14-9(17)7-16-6-5-10(18)15(3)13(16)21/h5-6,8,11H,4,7H2,1-3H3,(H,14,17)(H,19,20).
What are the key properties of 3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanoic acid?
3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 43356482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).