tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoate

C15H25N3O6S — CID 118426393

IUPACtert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoate
SMILESCC(C)(C)OC(=O)CCCNS(=O)(=O)NCCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H25N3O6S/c1-15(2,3)24-14(21)6-4-9-16-25(22,23)17-10-5-11-18-12(19)7-8-13(18)20/h7-8,16-17H,4-6,9-11H2,1-3H3
InChIKeyLEJOCOCOOQHOFW-UHFFFAOYSA-N
MW375.45 g/mol
LogP-0.15
Rot. Bonds10

About tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoate

tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoate (PubChem CID 118426393) has the molecular formula C15H25N3O6S and a molecular weight of 375.45 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoate
PubChem CID118426393
Molecular FormulaC15H25N3O6S
Molecular Weight375.45 g/mol
Exact Mass375.15
IUPAC Nametert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoate
SMILESCC(C)(C)OC(=O)CCCNS(=O)(=O)NCCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H25N3O6S/c1-15(2,3)24-14(21)6-4-9-16-25(22,23)17-10-5-11-18-12(19)7-8-13(18)20/h7-8,16-17H,4-6,9-11H2,1-3H3
InChIKeyLEJOCOCOOQHOFW-UHFFFAOYSA-N
XLogP-0.15
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(2,5-Dioxopyrrol-1-yl)propylsulfamoylamino]butanoic acid
CID 118423956
Tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoate
CID 118426391
Tert-butyl 2-amino-4-[3-(2,5-dioxopyrrol-1-yl)propylamino]butanoate
CID 124108094
Tert-butyl 4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoate
CID 160759223

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoate?
The IUPAC name of tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoate (CID 118426393) is tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoate.
What is the SMILES notation for tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoate?
The canonical SMILES for tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoate is CC(C)(C)OC(=O)CCCNS(=O)(=O)NCCCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoate?
The InChIKey is LEJOCOCOOQHOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O6S/c1-15(2,3)24-14(21)6-4-9-16-25(22,23)17-10-5-11-18-12(19)7-8-13(18)20/h7-8,16-17H,4-6,9-11H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoate?
tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoate has a molecular weight of 375.45 g/mol, XLogP of -0.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoate is sourced from PubChem (CID 118426393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).