ethyl 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate

C19H33N3O4S — CID 90696920

IUPACethyl 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(CCSC)NC12CCN(C(=O)CC(C)C)CC2
InChIInChI=1S/C19H33N3O4S/c1-5-26-17(24)13-22-18(25)15(6-11-27-4)20-19(22)7-9-21(10-8-19)16(23)12-14(2)3/h14-15,20H,5-13H2,1-4H3
InChIKeyYBJDPZFSANQLCL-UHFFFAOYSA-N
MW399.56 g/mol
LogP1.47
Rot. Bonds8

About ethyl 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate

ethyl 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate (PubChem CID 90696920) has the molecular formula C19H33N3O4S and a molecular weight of 399.56 g/mol. Its IUPAC name is ethyl 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
PubChem CID90696920
Molecular FormulaC19H33N3O4S
Molecular Weight399.56 g/mol
Exact Mass399.22
IUPAC Nameethyl 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(CCSC)NC12CCN(C(=O)CC(C)C)CC2
InChIInChI=1S/C19H33N3O4S/c1-5-26-17(24)13-22-18(25)15(6-11-27-4)20-19(22)7-9-21(10-8-19)16(23)12-14(2)3/h14-15,20H,5-13H2,1-4H3
InChIKeyYBJDPZFSANQLCL-UHFFFAOYSA-N
XLogP1.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate with MolForge

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Related Compounds

methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate
CID 7049401
methyl (2R)-2-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 7049410
methyl (2S)-2-[[(2R)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-3-methylsulfanylpropanoyl]amino]propanoate
CID 5469461
Methyl 2-((2-(4-isopropyl-2,5-dioxo-1-imidazolidinyl)-3-(methylthio)propanoyl)amino)propanoate
CID 496401
(4R)-3-[(2S)-3-methyl-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carbonyl]amino]butanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 22083899
2-[2-(2-Methylsulfanylethyl)-3-oxo-8-propanoyl-1,4,8-triazaspiro[4.5]decan-4-yl]acetic acid
CID 67165697
2-[8-(3-Methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
CID 67165844
Ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl]-2-oxoacetate
CID 67166133
2-[8-(3,3-Dimethylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
CID 67166980
2-[8-(3,3-Dimethylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetic acid
CID 68450162
2-[8-(3-Methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetic acid
CID 68452084
2-[2-(2-Methylsulfanylethyl)-3-oxo-8-propanoyl-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
CID 69332291

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate?
The IUPAC name of ethyl 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate (CID 90696920) is ethyl 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate?
The canonical SMILES for ethyl 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate is CCOC(=O)CN1C(=O)C(CCSC)NC12CCN(C(=O)CC(C)C)CC2.
What is the InChIKey of ethyl 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate?
The InChIKey is YBJDPZFSANQLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O4S/c1-5-26-17(24)13-22-18(25)15(6-11-27-4)20-19(22)7-9-21(10-8-19)16(23)12-14(2)3/h14-15,20H,5-13H2,1-4H3.
What are the key properties of ethyl 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate?
ethyl 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate has a molecular weight of 399.56 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate is sourced from PubChem (CID 90696920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).