7-(2-methyl-3-sulfanylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid

C12H17NO4S2 — CID 20554222

IUPAC7-(2-methyl-3-sulfanylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCC(CS)C(=O)N1CC2(CC1C(=O)O)SCCC2=O
InChIInChI=1S/C12H17NO4S2/c1-7(5-18)10(15)13-6-12(4-8(13)11(16)17)9(14)2-3-19-12/h7-8,18H,2-6H2,1H3,(H,16,17)
InChIKeyDLTGXRSWCLFDNT-UHFFFAOYSA-N
MW303.41 g/mol
LogP0.68
Rot. Bonds3

About 7-(2-methyl-3-sulfanylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid

7-(2-methyl-3-sulfanylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 20554222) has the molecular formula C12H17NO4S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 7-(2-methyl-3-sulfanylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name7-(2-methyl-3-sulfanylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID20554222
Molecular FormulaC12H17NO4S2
Molecular Weight303.41 g/mol
Exact Mass303.06
IUPAC Name7-(2-methyl-3-sulfanylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCC(CS)C(=O)N1CC2(CC1C(=O)O)SCCC2=O
InChIInChI=1S/C12H17NO4S2/c1-7(5-18)10(15)13-6-12(4-8(13)11(16)17)9(14)2-3-19-12/h7-8,18H,2-6H2,1H3,(H,16,17)
InChIKeyDLTGXRSWCLFDNT-UHFFFAOYSA-N
XLogP0.68
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-2-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
CID 22818911
6,9-Dioxo-2-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
CID 20554174
2-(2-Methyl-3-sulfanylpropanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
CID 20554180
2-(2,2-Dimethyl-3-sulfanylpropanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
CID 20554184
2-[3-Acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
CID 20554191
2-(4-Acetylsulfanylbutanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
CID 20554193
2-[2-(Acetylsulfanylmethyl)butanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
CID 20554194
2-(3-Acetylsulfanyl-2-methylpropanoyl)-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
CID 20554195
6,9-Dioxo-2-[2-(sulfanylmethyl)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
CID 20554214
6,9-Dioxo-2-(3-sulfanylbutanoyl)-2-azaspiro[4.4]nonane-3-carboxylic acid
CID 20554216
7-(3-Acetylsulfanyl-2-methylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 20554231
(3S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]-6,10-dioxo-2-azaspiro[4.5]decane-3-carboxylic acid
CID 22818888

Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-3-sulfanylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of 7-(2-methyl-3-sulfanylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 20554222) is 7-(2-methyl-3-sulfanylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for 7-(2-methyl-3-sulfanylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for 7-(2-methyl-3-sulfanylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid is CC(CS)C(=O)N1CC2(CC1C(=O)O)SCCC2=O.
What is the InChIKey of 7-(2-methyl-3-sulfanylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is DLTGXRSWCLFDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-7(5-18)10(15)13-6-12(4-8(13)11(16)17)9(14)2-3-19-12/h7-8,18H,2-6H2,1H3,(H,16,17).
What are the key properties of 7-(2-methyl-3-sulfanylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid?
7-(2-methyl-3-sulfanylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 303.41 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methyl-3-sulfanylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 20554222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).