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

C15H25N3O5S — CID 118426391

IUPACtert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoate
SMILESCC(C)(C)OC(=O)CCCNS(=O)NCCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H25N3O5S/c1-15(2,3)23-14(21)6-4-9-16-24(22)17-10-5-11-18-12(19)7-8-13(18)20/h7-8,16-17H,4-6,9-11H2,1-3H3
InChIKeyXWZLELGWVLIDTF-UHFFFAOYSA-N
MW359.45 g/mol
LogP0.18
Rot. Bonds10

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

tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoate (PubChem CID 118426391) has the molecular formula C15H25N3O5S and a molecular weight of 359.45 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoate
PubChem CID118426391
Molecular FormulaC15H25N3O5S
Molecular Weight359.45 g/mol
Exact Mass359.15
IUPAC Nametert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoate
SMILESCC(C)(C)OC(=O)CCCNS(=O)NCCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H25N3O5S/c1-15(2,3)23-14(21)6-4-9-16-24(22)17-10-5-11-18-12(19)7-8-13(18)20/h7-8,16-17H,4-6,9-11H2,1-3H3
InChIKeyXWZLELGWVLIDTF-UHFFFAOYSA-N
XLogP0.18
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 50.18
H-Bond Donors ≤ 52
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

tert-butyl 2-[3-(2,5-dioxopyrrol-1-yl)propylsulfonyl]acetate
CID 134451515
tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoate
CID 178129177
tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate
CID 20740648
tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate
CID 154932340
tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 146322836
tert-butyl 2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]acetate
CID 154776104
6-(2,5-dioxopyrrol-1-yl)hexanoyl sulfite
CID 174655893
tert-butyl 7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-thiophosphorosocarbonylheptanoate
CID 21135500
ditert-butyl pentanedioate
CID 3016405
tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate
CID 90065506
tert-butyl 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170261737
tert-butyl 6-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoate
CID 155322473

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoate?
The IUPAC name of tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoate (CID 118426391) is tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoate.
What is the SMILES notation for tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoate?
The canonical SMILES for tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoate is CC(C)(C)OC(=O)CCCNS(=O)NCCCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoate?
The InChIKey is XWZLELGWVLIDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O5S/c1-15(2,3)23-14(21)6-4-9-16-24(22)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)propylsulfinamoylamino]butanoate?
tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoate has a molecular weight of 359.45 g/mol, XLogP of 0.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoate is sourced from PubChem (CID 118426391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).