3-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid

C13H19N3O5 — CID 43353953

IUPAC3-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C13H19N3O5/c1-6(2)10(12(19)20)15-9(17)5-4-8-7(3)14-13(21)16-11(8)18/h6,10H,4-5H2,1-3H3,(H,15,17)(H,19,20)(H2,14,16,18,21)
InChIKeyGYKYKJZTZYUHTL-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.47
Rot. Bonds6

About 3-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid

3-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid (PubChem CID 43353953) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
PubChem CID43353953
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name3-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C13H19N3O5/c1-6(2)10(12(19)20)15-9(17)5-4-8-7(3)14-13(21)16-11(8)18/h6,10H,4-5H2,1-3H3,(H,15,17)(H,19,20)(H2,14,16,18,21)
InChIKeyGYKYKJZTZYUHTL-UHFFFAOYSA-N
XLogP-0.47
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-[3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)propanoylamino]acetate
CID 2748611
N-[(2R)-3-methylbutan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
CID 40104703
N-[(2S)-3-methylbutan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
CID 40104705
N-(3-methylbutan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
CID 42930049
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid
CID 43170185
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylpentanoic acid
CID 43171244
3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
CID 43353632
2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]acetic acid
CID 43354404
3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid
CID 43354743
4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
CID 43355004
2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid
CID 43355266
1-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 43355536

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid (CID 43353953) is 3-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid is Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?
The InChIKey is GYKYKJZTZYUHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-6(2)10(12(19)20)15-9(17)5-4-8-7(3)14-13(21)16-11(8)18/h6,10H,4-5H2,1-3H3,(H,15,17)(H,19,20)(H2,14,16,18,21).
What are the key properties of 3-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?
3-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 43353953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).