2-[8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid

C20H35N3O4S — CID 67166980

IUPAC2-[8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C(CCSC)NC12CCN(C(=O)CC(C)(C)C)CC2
InChIInChI=1S/C20H35N3O4S/c1-6-15(18(26)27)23-17(25)14(7-12-28-5)21-20(23)8-10-22(11-9-20)16(24)13-19(2,3)4/h14-15,21H,6-13H2,1-5H3,(H,26,27)
InChIKeyBIJGEZXJTATCEB-UHFFFAOYSA-N
MW413.58 g/mol
LogP2.16
Rot. Bonds7

About 2-[8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid

2-[8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid (PubChem CID 67166980) has the molecular formula C20H35N3O4S and a molecular weight of 413.58 g/mol. Its IUPAC name is 2-[8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
PubChem CID67166980
Molecular FormulaC20H35N3O4S
Molecular Weight413.58 g/mol
Exact Mass413.23
IUPAC Name2-[8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C(CCSC)NC12CCN(C(=O)CC(C)(C)C)CC2
InChIInChI=1S/C20H35N3O4S/c1-6-15(18(26)27)23-17(25)14(7-12-28-5)21-20(23)8-10-22(11-9-20)16(24)13-19(2,3)4/h14-15,21H,6-13H2,1-5H3,(H,26,27)
InChIKeyBIJGEZXJTATCEB-UHFFFAOYSA-N
XLogP2.16
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
The IUPAC name of 2-[8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid (CID 67166980) is 2-[8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid.
What is the SMILES notation for 2-[8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
The canonical SMILES for 2-[8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid is CCC(C(=O)O)N1C(=O)C(CCSC)NC12CCN(C(=O)CC(C)(C)C)CC2.
What is the InChIKey of 2-[8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
The InChIKey is BIJGEZXJTATCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O4S/c1-6-15(18(26)27)23-17(25)14(7-12-28-5)21-20(23)8-10-22(11-9-20)16(24)13-19(2,3)4/h14-15,21H,6-13H2,1-5H3,(H,26,27).
What are the key properties of 2-[8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
2-[8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid has a molecular weight of 413.58 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid is sourced from PubChem (CID 67166980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).