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

C16H21NO6S — CID 20554194

IUPAC2-[2-(acetylsulfanylmethyl)butanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
SMILESCCC(CSC(C)=O)C(=O)N1CC2(CC1C(=O)O)C(=O)CCC2=O
InChIInChI=1S/C16H21NO6S/c1-3-10(7-24-9(2)18)14(21)17-8-16(6-11(17)15(22)23)12(19)4-5-13(16)20/h10-11H,3-8H2,1-2H3,(H,22,23)
InChIKeyJSNNFIIVLNQACO-UHFFFAOYSA-N
MW355.41 g/mol
LogP0.90
Rot. Bonds5

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

2-[2-(acetylsulfanylmethyl)butanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid (PubChem CID 20554194) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-[2-(acetylsulfanylmethyl)butanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(acetylsulfanylmethyl)butanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
PubChem CID20554194
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name2-[2-(acetylsulfanylmethyl)butanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
SMILESCCC(CSC(C)=O)C(=O)N1CC2(CC1C(=O)O)C(=O)CCC2=O
InChIInChI=1S/C16H21NO6S/c1-3-10(7-24-9(2)18)14(21)17-8-16(6-11(17)15(22)23)12(19)4-5-13(16)20/h10-11H,3-8H2,1-2H3,(H,22,23)
InChIKeyJSNNFIIVLNQACO-UHFFFAOYSA-N
XLogP0.90
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[2-(acetylsulfanylmethyl)butanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid?
The IUPAC name of 2-[2-(acetylsulfanylmethyl)butanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid (CID 20554194) is 2-[2-(acetylsulfanylmethyl)butanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid.
What is the SMILES notation for 2-[2-(acetylsulfanylmethyl)butanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid?
The canonical SMILES for 2-[2-(acetylsulfanylmethyl)butanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid is CCC(CSC(C)=O)C(=O)N1CC2(CC1C(=O)O)C(=O)CCC2=O.
What is the InChIKey of 2-[2-(acetylsulfanylmethyl)butanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid?
The InChIKey is JSNNFIIVLNQACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-3-10(7-24-9(2)18)14(21)17-8-16(6-11(17)15(22)23)12(19)4-5-13(16)20/h10-11H,3-8H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-(acetylsulfanylmethyl)butanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid?
2-[2-(acetylsulfanylmethyl)butanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid has a molecular weight of 355.41 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(acetylsulfanylmethyl)butanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid is sourced from PubChem (CID 20554194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).