4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]butanoic acid

C9H13N3O6S — CID 43351326

IUPAC4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H13N3O6S/c1-12(4-2-3-7(13)14)19(17,18)6-5-10-9(16)11-8(6)15/h5H,2-4H2,1H3,(H,13,14)(H2,10,11,15,16)
InChIKeyPKHYZVOZEFAENY-UHFFFAOYSA-N
MW291.29 g/mol
LogP-1.45
Rot. Bonds6

About 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]butanoic acid

4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]butanoic acid (PubChem CID 43351326) has the molecular formula C9H13N3O6S and a molecular weight of 291.29 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]butanoic acid
PubChem CID43351326
Molecular FormulaC9H13N3O6S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H13N3O6S/c1-12(4-2-3-7(13)14)19(17,18)6-5-10-9(16)11-8(6)15/h5H,2-4H2,1H3,(H,13,14)(H2,10,11,15,16)
InChIKeyPKHYZVOZEFAENY-UHFFFAOYSA-N
XLogP-1.45
TPSA140.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]butanoic acid?
The IUPAC name of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]butanoic acid (CID 43351326) is 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]butanoic acid is CN(CCCC(=O)O)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]butanoic acid?
The InChIKey is PKHYZVOZEFAENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O6S/c1-12(4-2-3-7(13)14)19(17,18)6-5-10-9(16)11-8(6)15/h5H,2-4H2,1H3,(H,13,14)(H2,10,11,15,16).
What are the key properties of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]butanoic acid?
4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]butanoic acid has a molecular weight of 291.29 g/mol, XLogP of -1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 43351326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).