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

C19H33N3O4S — CID 67165844

IUPAC2-[8-(3-methylbutanoyl)-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)CC2
InChIInChI=1S/C19H33N3O4S/c1-5-15(18(25)26)22-17(24)14(6-11-27-4)20-19(22)7-9-21(10-8-19)16(23)12-13(2)3/h13-15,20H,5-12H2,1-4H3,(H,25,26)
InChIKeyJJOBZLPDGOEZDF-UHFFFAOYSA-N
MW399.56 g/mol
LogP1.77
Rot. Bonds8

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

2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid (PubChem CID 67165844) has the molecular formula C19H33N3O4S and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
PubChem CID67165844
Molecular FormulaC19H33N3O4S
Molecular Weight399.56 g/mol
Exact Mass399.22
IUPAC Name2-[8-(3-methylbutanoyl)-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)CC2
InChIInChI=1S/C19H33N3O4S/c1-5-15(18(25)26)22-17(24)14(6-11-27-4)20-19(22)7-9-21(10-8-19)16(23)12-13(2)3/h13-15,20H,5-12H2,1-4H3,(H,25,26)
InChIKeyJJOBZLPDGOEZDF-UHFFFAOYSA-N
XLogP1.77
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
The IUPAC name of 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid (CID 67165844) is 2-[8-(3-methylbutanoyl)-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-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
The canonical SMILES for 2-[8-(3-methylbutanoyl)-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)CC2.
What is the InChIKey of 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
The InChIKey is JJOBZLPDGOEZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O4S/c1-5-15(18(25)26)22-17(24)14(6-11-27-4)20-19(22)7-9-21(10-8-19)16(23)12-13(2)3/h13-15,20H,5-12H2,1-4H3,(H,25,26).
What are the key properties of 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid has a molecular weight of 399.56 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-methylbutanoyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid is sourced from PubChem (CID 67165844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).