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

C8H11N3O6S — CID 43169509

IUPAC3-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H11N3O6S/c1-4(2-6(12)13)11-18(16,17)5-3-9-8(15)10-7(5)14/h3-4,11H,2H2,1H3,(H,12,13)(H2,9,10,14,15)
InChIKeyNBPUXPYABLFISO-UHFFFAOYSA-N
MW277.26 g/mol
LogP-1.80
Rot. Bonds5

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

3-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid (PubChem CID 43169509) has the molecular formula C8H11N3O6S and a molecular weight of 277.26 g/mol. Its IUPAC name is 3-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid
PubChem CID43169509
Molecular FormulaC8H11N3O6S
Molecular Weight277.26 g/mol
Exact Mass277.04
IUPAC Name3-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H11N3O6S/c1-4(2-6(12)13)11-18(16,17)5-3-9-8(15)10-7(5)14/h3-4,11H,2H2,1H3,(H,12,13)(H2,9,10,14,15)
InChIKeyNBPUXPYABLFISO-UHFFFAOYSA-N
XLogP-1.80
TPSA149.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid?
The IUPAC name of 3-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid (CID 43169509) is 3-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 3-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid is CC(CC(=O)O)NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 3-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid?
The InChIKey is NBPUXPYABLFISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O6S/c1-4(2-6(12)13)11-18(16,17)5-3-9-8(15)10-7(5)14/h3-4,11H,2H2,1H3,(H,12,13)(H2,9,10,14,15).
What are the key properties of 3-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid?
3-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid has a molecular weight of 277.26 g/mol, XLogP of -1.80, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 43169509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).