4-(3-acetylsulfanyl-2-methylpropanoyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C15H24N2O4S2 — CID 13267673

IUPAC4-(3-acetylsulfanyl-2-methylpropanoyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1C(C(=O)O)CSC12CCN(C)CC2
InChIInChI=1S/C15H24N2O4S2/c1-10(8-22-11(2)18)13(19)17-12(14(20)21)9-23-15(17)4-6-16(3)7-5-15/h10,12H,4-9H2,1-3H3,(H,20,21)
InChIKeyLJFXBYLSLQDFGG-UHFFFAOYSA-N
MW360.50 g/mol
LogP1.35
Rot. Bonds4

About 4-(3-acetylsulfanyl-2-methylpropanoyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid

4-(3-acetylsulfanyl-2-methylpropanoyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 13267673) has the molecular formula C15H24N2O4S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 4-(3-acetylsulfanyl-2-methylpropanoyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-acetylsulfanyl-2-methylpropanoyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID13267673
Molecular FormulaC15H24N2O4S2
Molecular Weight360.50 g/mol
Exact Mass360.12
IUPAC Name4-(3-acetylsulfanyl-2-methylpropanoyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1C(C(=O)O)CSC12CCN(C)CC2
InChIInChI=1S/C15H24N2O4S2/c1-10(8-22-11(2)18)13(19)17-12(14(20)21)9-23-15(17)4-6-16(3)7-5-15/h10,12H,4-9H2,1-3H3,(H,20,21)
InChIKeyLJFXBYLSLQDFGG-UHFFFAOYSA-N
XLogP1.35
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Acetyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 6624830
8-Methyl-4-propionyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 20887697
3-(3-Acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 6455463
3-[3-(Acetylsulfanyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 12889988
2,2-Dimethyl-3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 12889991
(4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 12889998
(4R)-3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 12890000
(4R)-3-[(2S)-2-methyl-3-(propyldisulfanyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 13019482
4-(3-Acetylsulfanyl-2-methylpropanoyl)-2,2-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 13267662
2,2-Dimethyl-4-(2-methyl-3-sulfanylpropanoyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 13267664
(3R)-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 13267667
8-Methyl-4-(2-methyl-3-sulfanylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 13267675

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylsulfanyl-2-methylpropanoyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 4-(3-acetylsulfanyl-2-methylpropanoyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 13267673) is 4-(3-acetylsulfanyl-2-methylpropanoyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 4-(3-acetylsulfanyl-2-methylpropanoyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 4-(3-acetylsulfanyl-2-methylpropanoyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)SCC(C)C(=O)N1C(C(=O)O)CSC12CCN(C)CC2.
What is the InChIKey of 4-(3-acetylsulfanyl-2-methylpropanoyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is LJFXBYLSLQDFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S2/c1-10(8-22-11(2)18)13(19)17-12(14(20)21)9-23-15(17)4-6-16(3)7-5-15/h10,12H,4-9H2,1-3H3,(H,20,21).
What are the key properties of 4-(3-acetylsulfanyl-2-methylpropanoyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
4-(3-acetylsulfanyl-2-methylpropanoyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 360.50 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylsulfanyl-2-methylpropanoyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 13267673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).