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

C8H11N3O6S — CID 43351308

IUPAC4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid
SMILESO=C(O)CCCNS(=O)(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H11N3O6S/c12-6(13)2-1-3-10-18(16,17)5-4-9-8(15)11-7(5)14/h4,10H,1-3H2,(H,12,13)(H2,9,11,14,15)
InChIKeyWGBZZAJOXCECMJ-UHFFFAOYSA-N
MW277.26 g/mol
LogP-1.79
Rot. Bonds6

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

4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid (PubChem CID 43351308) has the molecular formula C8H11N3O6S and a molecular weight of 277.26 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid
PubChem CID43351308
Molecular FormulaC8H11N3O6S
Molecular Weight277.26 g/mol
Exact Mass277.04
IUPAC Name4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid
SMILESO=C(O)CCCNS(=O)(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H11N3O6S/c12-6(13)2-1-3-10-18(16,17)5-4-9-8(15)11-7(5)14/h4,10H,1-3H2,(H,12,13)(H2,9,11,14,15)
InChIKeyWGBZZAJOXCECMJ-UHFFFAOYSA-N
XLogP-1.79
TPSA149.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid?
The IUPAC name of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid (CID 43351308) is 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid is O=C(O)CCCNS(=O)(=O)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid?
The InChIKey is WGBZZAJOXCECMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O6S/c12-6(13)2-1-3-10-18(16,17)5-4-9-8(15)11-7(5)14/h4,10H,1-3H2,(H,12,13)(H2,9,11,14,15).
What are the key properties of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid?
4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid has a molecular weight of 277.26 g/mol, XLogP of -1.79, 6 rotatable bonds, 4 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)sulfonylamino]butanoic acid is sourced from PubChem (CID 43351308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).