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

C12H17N3O5 — CID 43469293

IUPAC2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-3-8(11(18)19)14-9(16)5-4-7-6(2)13-12(20)15-10(7)17/h8H,3-5H2,1-2H3,(H,14,16)(H,18,19)(H2,13,15,17,20)
InChIKeyGCMYDSMLJJIXRE-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.72
Rot. Bonds6

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

2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid (PubChem CID 43469293) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
PubChem CID43469293
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-3-8(11(18)19)14-9(16)5-4-7-6(2)13-12(20)15-10(7)17/h8H,3-5H2,1-2H3,(H,14,16)(H,18,19)(H2,13,15,17,20)
InChIKeyGCMYDSMLJJIXRE-UHFFFAOYSA-N
XLogP-0.72
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-aminopropyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 134136455
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 134144587
Ethyl 2-[3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)propanoylamino]acetate
CID 2748611
3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
CID 43353632
3-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
CID 43353953
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
2-[methyl-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]amino]acetic acid
CID 43356217
3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid
CID 43357672

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?
The IUPAC name of 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid (CID 43469293) is 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?
The canonical SMILES for 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid is CCC(NC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?
The InChIKey is GCMYDSMLJJIXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-3-8(11(18)19)14-9(16)5-4-7-6(2)13-12(20)15-10(7)17/h8H,3-5H2,1-2H3,(H,14,16)(H,18,19)(H2,13,15,17,20).
What are the key properties of 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?
2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.72, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 43469293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).