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

C14H19NO5S2 — CID 20554231

IUPAC7-(3-acetylsulfanyl-2-methylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1CC2(CC1C(=O)O)SCCC2=O
InChIInChI=1S/C14H19NO5S2/c1-8(6-21-9(2)16)12(18)15-7-14(5-10(15)13(19)20)11(17)3-4-22-14/h8,10H,3-7H2,1-2H3,(H,19,20)
InChIKeyVBIMELNAHQWXGW-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.03
Rot. Bonds4

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

7-(3-acetylsulfanyl-2-methylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 20554231) has the molecular formula C14H19NO5S2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 7-(3-acetylsulfanyl-2-methylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name7-(3-acetylsulfanyl-2-methylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID20554231
Molecular FormulaC14H19NO5S2
Molecular Weight345.44 g/mol
Exact Mass345.07
IUPAC Name7-(3-acetylsulfanyl-2-methylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1CC2(CC1C(=O)O)SCCC2=O
InChIInChI=1S/C14H19NO5S2/c1-8(6-21-9(2)16)12(18)15-7-14(5-10(15)13(19)20)11(17)3-4-22-14/h8,10H,3-7H2,1-2H3,(H,19,20)
InChIKeyVBIMELNAHQWXGW-UHFFFAOYSA-N
XLogP1.03
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-acetylsulfanyl-2-methylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of 7-(3-acetylsulfanyl-2-methylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 20554231) is 7-(3-acetylsulfanyl-2-methylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for 7-(3-acetylsulfanyl-2-methylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for 7-(3-acetylsulfanyl-2-methylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid is CC(=O)SCC(C)C(=O)N1CC2(CC1C(=O)O)SCCC2=O.
What is the InChIKey of 7-(3-acetylsulfanyl-2-methylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is VBIMELNAHQWXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S2/c1-8(6-21-9(2)16)12(18)15-7-14(5-10(15)13(19)20)11(17)3-4-22-14/h8,10H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 7-(3-acetylsulfanyl-2-methylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid?
7-(3-acetylsulfanyl-2-methylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-acetylsulfanyl-2-methylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 20554231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).