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

C14H19NO5S — CID 20554184

IUPAC2-(2,2-dimethyl-3-sulfanylpropanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
SMILESCC(C)(CS)C(=O)N1CC2(CC1C(=O)O)C(=O)CCC2=O
InChIInChI=1S/C14H19NO5S/c1-13(2,7-21)12(20)15-6-14(5-8(15)11(18)19)9(16)3-4-10(14)17/h8,21H,3-7H2,1-2H3,(H,18,19)
InChIKeyLHEKVCWTYXYPGE-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.55
Rot. Bonds3

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

2-(2,2-dimethyl-3-sulfanylpropanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid (PubChem CID 20554184) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3-sulfanylpropanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-dimethyl-3-sulfanylpropanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
PubChem CID20554184
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-(2,2-dimethyl-3-sulfanylpropanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
SMILESCC(C)(CS)C(=O)N1CC2(CC1C(=O)O)C(=O)CCC2=O
InChIInChI=1S/C14H19NO5S/c1-13(2,7-21)12(20)15-6-14(5-8(15)11(18)19)9(16)3-4-10(14)17/h8,21H,3-7H2,1-2H3,(H,18,19)
InChIKeyLHEKVCWTYXYPGE-UHFFFAOYSA-N
XLogP0.55
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
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 2-(2,2-dimethyl-3-sulfanylpropanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid?
The IUPAC name of 2-(2,2-dimethyl-3-sulfanylpropanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid (CID 20554184) is 2-(2,2-dimethyl-3-sulfanylpropanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid.
What is the SMILES notation for 2-(2,2-dimethyl-3-sulfanylpropanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid?
The canonical SMILES for 2-(2,2-dimethyl-3-sulfanylpropanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid is CC(C)(CS)C(=O)N1CC2(CC1C(=O)O)C(=O)CCC2=O.
What is the InChIKey of 2-(2,2-dimethyl-3-sulfanylpropanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid?
The InChIKey is LHEKVCWTYXYPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-13(2,7-21)12(20)15-6-14(5-8(15)11(18)19)9(16)3-4-10(14)17/h8,21H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 2-(2,2-dimethyl-3-sulfanylpropanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid?
2-(2,2-dimethyl-3-sulfanylpropanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3-sulfanylpropanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid is sourced from PubChem (CID 20554184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).