2-(4-acetylsulfanylbutanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid

C15H19NO6S — CID 20554193

IUPAC2-(4-acetylsulfanylbutanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
SMILESCC(=O)SCCCC(=O)N1CC2(CC1C(=O)O)C(=O)CCC2=O
InChIInChI=1S/C15H19NO6S/c1-9(17)23-6-2-3-13(20)16-8-15(7-10(16)14(21)22)11(18)4-5-12(15)19/h10H,2-8H2,1H3,(H,21,22)
InChIKeyGPAPFXODCIPOFR-UHFFFAOYSA-N
MW341.39 g/mol
LogP0.65
Rot. Bonds5

About 2-(4-acetylsulfanylbutanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid

2-(4-acetylsulfanylbutanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid (PubChem CID 20554193) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-(4-acetylsulfanylbutanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-acetylsulfanylbutanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
PubChem CID20554193
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name2-(4-acetylsulfanylbutanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
SMILESCC(=O)SCCCC(=O)N1CC2(CC1C(=O)O)C(=O)CCC2=O
InChIInChI=1S/C15H19NO6S/c1-9(17)23-6-2-3-13(20)16-8-15(7-10(16)14(21)22)11(18)4-5-12(15)19/h10H,2-8H2,1H3,(H,21,22)
InChIKeyGPAPFXODCIPOFR-UHFFFAOYSA-N
XLogP0.65
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylsulfanylbutanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid?
The IUPAC name of 2-(4-acetylsulfanylbutanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid (CID 20554193) is 2-(4-acetylsulfanylbutanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid.
What is the SMILES notation for 2-(4-acetylsulfanylbutanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid?
The canonical SMILES for 2-(4-acetylsulfanylbutanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid is CC(=O)SCCCC(=O)N1CC2(CC1C(=O)O)C(=O)CCC2=O.
What is the InChIKey of 2-(4-acetylsulfanylbutanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid?
The InChIKey is GPAPFXODCIPOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-9(17)23-6-2-3-13(20)16-8-15(7-10(16)14(21)22)11(18)4-5-12(15)19/h10H,2-8H2,1H3,(H,21,22).
What are the key properties of 2-(4-acetylsulfanylbutanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid?
2-(4-acetylsulfanylbutanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylsulfanylbutanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid is sourced from PubChem (CID 20554193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).