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

C14H19NO5S — CID 20554214

IUPAC6,9-dioxo-2-[2-(sulfanylmethyl)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
SMILESCCC(CS)C(=O)N1CC2(CC1C(=O)O)C(=O)CCC2=O
InChIInChI=1S/C14H19NO5S/c1-2-8(6-21)12(18)15-7-14(5-9(15)13(19)20)10(16)3-4-11(14)17/h8-9,21H,2-7H2,1H3,(H,19,20)
InChIKeyGGMZJKWTADRXJE-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.55
Rot. Bonds4

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

6,9-dioxo-2-[2-(sulfanylmethyl)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid (PubChem CID 20554214) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 6,9-dioxo-2-[2-(sulfanylmethyl)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid.

Molecular Properties

Compound Name6,9-dioxo-2-[2-(sulfanylmethyl)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
PubChem CID20554214
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name6,9-dioxo-2-[2-(sulfanylmethyl)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
SMILESCCC(CS)C(=O)N1CC2(CC1C(=O)O)C(=O)CCC2=O
InChIInChI=1S/C14H19NO5S/c1-2-8(6-21)12(18)15-7-14(5-9(15)13(19)20)10(16)3-4-11(14)17/h8-9,21H,2-7H2,1H3,(H,19,20)
InChIKeyGGMZJKWTADRXJE-UHFFFAOYSA-N
XLogP0.55
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,9-dioxo-2-[2-(sulfanylmethyl)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid?
The IUPAC name of 6,9-dioxo-2-[2-(sulfanylmethyl)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid (CID 20554214) is 6,9-dioxo-2-[2-(sulfanylmethyl)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid.
What is the SMILES notation for 6,9-dioxo-2-[2-(sulfanylmethyl)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid?
The canonical SMILES for 6,9-dioxo-2-[2-(sulfanylmethyl)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid is CCC(CS)C(=O)N1CC2(CC1C(=O)O)C(=O)CCC2=O.
What is the InChIKey of 6,9-dioxo-2-[2-(sulfanylmethyl)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid?
The InChIKey is GGMZJKWTADRXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-2-8(6-21)12(18)15-7-14(5-9(15)13(19)20)10(16)3-4-11(14)17/h8-9,21H,2-7H2,1H3,(H,19,20).
What are the key properties of 6,9-dioxo-2-[2-(sulfanylmethyl)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid?
6,9-dioxo-2-[2-(sulfanylmethyl)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dioxo-2-[2-(sulfanylmethyl)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid is sourced from PubChem (CID 20554214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).