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

C17H29N3O4S — CID 69332291

IUPAC2-[2-(2-methylsulfanylethyl)-3-oxo-8-propanoyl-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
SMILESCCC(=O)N1CCC2(CC1)NC(CCSC)C(=O)N2C(CC)C(=O)O
InChIInChI=1S/C17H29N3O4S/c1-4-13(16(23)24)20-15(22)12(6-11-25-3)18-17(20)7-9-19(10-8-17)14(21)5-2/h12-13,18H,4-11H2,1-3H3,(H,23,24)
InChIKeyMEQUYNDMSQJJSV-UHFFFAOYSA-N
MW371.50 g/mol
LogP1.13
Rot. Bonds7

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

2-[2-(2-methylsulfanylethyl)-3-oxo-8-propanoyl-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid (PubChem CID 69332291) has the molecular formula C17H29N3O4S and a molecular weight of 371.50 g/mol. Its IUPAC name is 2-[2-(2-methylsulfanylethyl)-3-oxo-8-propanoyl-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-(2-methylsulfanylethyl)-3-oxo-8-propanoyl-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
PubChem CID69332291
Molecular FormulaC17H29N3O4S
Molecular Weight371.50 g/mol
Exact Mass371.19
IUPAC Name2-[2-(2-methylsulfanylethyl)-3-oxo-8-propanoyl-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
SMILESCCC(=O)N1CCC2(CC1)NC(CCSC)C(=O)N2C(CC)C(=O)O
InChIInChI=1S/C17H29N3O4S/c1-4-13(16(23)24)20-15(22)12(6-11-25-3)18-17(20)7-9-19(10-8-17)14(21)5-2/h12-13,18H,4-11H2,1-3H3,(H,23,24)
InChIKeyMEQUYNDMSQJJSV-UHFFFAOYSA-N
XLogP1.13
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylsulfanylethyl)-3-oxo-8-propanoyl-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
The IUPAC name of 2-[2-(2-methylsulfanylethyl)-3-oxo-8-propanoyl-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid (CID 69332291) is 2-[2-(2-methylsulfanylethyl)-3-oxo-8-propanoyl-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid.
What is the SMILES notation for 2-[2-(2-methylsulfanylethyl)-3-oxo-8-propanoyl-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
The canonical SMILES for 2-[2-(2-methylsulfanylethyl)-3-oxo-8-propanoyl-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid is CCC(=O)N1CCC2(CC1)NC(CCSC)C(=O)N2C(CC)C(=O)O.
What is the InChIKey of 2-[2-(2-methylsulfanylethyl)-3-oxo-8-propanoyl-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
The InChIKey is MEQUYNDMSQJJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4S/c1-4-13(16(23)24)20-15(22)12(6-11-25-3)18-17(20)7-9-19(10-8-17)14(21)5-2/h12-13,18H,4-11H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-(2-methylsulfanylethyl)-3-oxo-8-propanoyl-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
2-[2-(2-methylsulfanylethyl)-3-oxo-8-propanoyl-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid has a molecular weight of 371.50 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylsulfanylethyl)-3-oxo-8-propanoyl-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid is sourced from PubChem (CID 69332291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).