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

C11H17N3O5S — CID 118426386

IUPAC4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoic acid
SMILESO=C(O)CCCNS(=O)NCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H17N3O5S/c15-9-4-5-10(16)14(9)8-2-7-13-20(19)12-6-1-3-11(17)18/h4-5,12-13H,1-3,6-8H2,(H,17,18)
InChIKeyLHRCXIVYLFQYDT-UHFFFAOYSA-N
MW303.34 g/mol
LogP-1.08
Rot. Bonds10

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

4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoic acid (PubChem CID 118426386) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoic acid
PubChem CID118426386
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoic acid
SMILESO=C(O)CCCNS(=O)NCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H17N3O5S/c15-9-4-5-10(16)14(9)8-2-7-13-20(19)12-6-1-3-11(17)18/h4-5,12-13H,1-3,6-8H2,(H,17,18)
InChIKeyLHRCXIVYLFQYDT-UHFFFAOYSA-N
XLogP-1.08
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoic acid?
The IUPAC name of 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoic acid (CID 118426386) is 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoic acid?
The canonical SMILES for 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoic acid is O=C(O)CCCNS(=O)NCCCN1C(=O)C=CC1=O.
What is the InChIKey of 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoic acid?
The InChIKey is LHRCXIVYLFQYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c15-9-4-5-10(16)14(9)8-2-7-13-20(19)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)propylsulfinamoylamino]butanoic acid?
4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoic acid has a molecular weight of 303.34 g/mol, XLogP of -1.08, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoic acid is sourced from PubChem (CID 118426386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).