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

C17H21NO7S2 — CID 20554191

IUPAC2-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
SMILESCC(=O)SCC(CSC(C)=O)C(=O)N1CC2(CC1C(=O)O)C(=O)CCC2=O
InChIInChI=1S/C17H21NO7S2/c1-9(19)26-6-11(7-27-10(2)20)15(23)18-8-17(5-12(18)16(24)25)13(21)3-4-14(17)22/h11-12H,3-8H2,1-2H3,(H,24,25)
InChIKeySNSYIEUDNCYBMF-UHFFFAOYSA-N
MW415.49 g/mol
LogP0.77
Rot. Bonds6

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

2-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid (PubChem CID 20554191) has the molecular formula C17H21NO7S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
PubChem CID20554191
Molecular FormulaC17H21NO7S2
Molecular Weight415.49 g/mol
Exact Mass415.08
IUPAC Name2-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
SMILESCC(=O)SCC(CSC(C)=O)C(=O)N1CC2(CC1C(=O)O)C(=O)CCC2=O
InChIInChI=1S/C17H21NO7S2/c1-9(19)26-6-11(7-27-10(2)20)15(23)18-8-17(5-12(18)16(24)25)13(21)3-4-14(17)22/h11-12H,3-8H2,1-2H3,(H,24,25)
InChIKeySNSYIEUDNCYBMF-UHFFFAOYSA-N
XLogP0.77
TPSA125.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid?
The IUPAC name of 2-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid (CID 20554191) is 2-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid.
What is the SMILES notation for 2-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid?
The canonical SMILES for 2-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid is CC(=O)SCC(CSC(C)=O)C(=O)N1CC2(CC1C(=O)O)C(=O)CCC2=O.
What is the InChIKey of 2-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid?
The InChIKey is SNSYIEUDNCYBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO7S2/c1-9(19)26-6-11(7-27-10(2)20)15(23)18-8-17(5-12(18)16(24)25)13(21)3-4-14(17)22/h11-12H,3-8H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid?
2-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid is sourced from PubChem (CID 20554191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).