4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoic acid

C11H17N3O6S — CID 118423956

IUPAC4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoic acid
SMILESO=C(O)CCCNS(=O)(=O)NCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H17N3O6S/c15-9-4-5-10(16)14(9)8-2-7-13-21(19,20)12-6-1-3-11(17)18/h4-5,12-13H,1-3,6-8H2,(H,17,18)
InChIKeyUYRVXRKEEDWJFJ-UHFFFAOYSA-N
MW319.34 g/mol
LogP-1.41
Rot. Bonds10

About 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoic acid

4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoic acid (PubChem CID 118423956) has the molecular formula C11H17N3O6S and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoic acid
PubChem CID118423956
Molecular FormulaC11H17N3O6S
Molecular Weight319.34 g/mol
Exact Mass319.08
IUPAC Name4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoic acid
SMILESO=C(O)CCCNS(=O)(=O)NCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H17N3O6S/c15-9-4-5-10(16)14(9)8-2-7-13-21(19,20)12-6-1-3-11(17)18/h4-5,12-13H,1-3,6-8H2,(H,17,18)
InChIKeyUYRVXRKEEDWJFJ-UHFFFAOYSA-N
XLogP-1.41
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-4-(2,5-dioxopyrrol-1-yl)butanoic acid
CID 57903885
4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide
CID 87475313
4-[3-(2,5-Dioxopyrrol-1-yl)propylsulfinamoylamino]butanoic acid
CID 118426386
Tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoate
CID 118426393
4-[2-(2,5-Dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid
CID 134298277
4-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750
4-[[2-[4-(2,5-Dioxopyrrol-1-yl)butanoylamino]acetyl]amino]butanoic acid
CID 156462590
4-(2,5-Dioxopyrrol-1-yl)butanoic acid;(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate;bis(sulfur trioxide)
CID 159500977
4-Amino-4-(2,5-dioxopyrrol-1-yl)butanoic acid
CID 174530584
4-(Propanoylamino)butanoic acid;pyrrole-2,5-dione
CID 175232916
(2S)-2-amino-4-(2,5-dioxopyrrol-1-yl)butanoic acid
CID 101599809
(2R)-2-amino-4-(2,5-dioxopyrrol-1-yl)butanoic acid
CID 131866140

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoic acid?
The IUPAC name of 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoic acid (CID 118423956) is 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoic acid?
The canonical SMILES for 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoic acid is O=C(O)CCCNS(=O)(=O)NCCCN1C(=O)C=CC1=O.
What is the InChIKey of 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoic acid?
The InChIKey is UYRVXRKEEDWJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O6S/c15-9-4-5-10(16)14(9)8-2-7-13-21(19,20)12-6-1-3-11(17)18/h4-5,12-13H,1-3,6-8H2,(H,17,18).
What are the key properties of 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoic acid?
4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoic acid has a molecular weight of 319.34 g/mol, XLogP of -1.41, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoic acid is sourced from PubChem (CID 118423956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).