2-[2-(3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]sulfanylpropanoic acid

C18H22N2O4S — CID 119185511

IUPAC2-[2-(3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)N1CCC2(CC1)CNC(=O)C2)C(=O)O
InChIInChI=1S/C18H22N2O4S/c1-12(17(23)24)25-14-5-3-2-4-13(14)16(22)20-8-6-18(7-9-20)10-15(21)19-11-18/h2-5,12H,6-11H2,1H3,(H,19,21)(H,23,24)
InChIKeyDGPIDSTVVLFCFE-UHFFFAOYSA-N
MW362.45 g/mol
LogP1.99
Rot. Bonds4

About 2-[2-(3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]sulfanylpropanoic acid

2-[2-(3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]sulfanylpropanoic acid (PubChem CID 119185511) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[2-(3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]sulfanylpropanoic acid
PubChem CID119185511
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name2-[2-(3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)N1CCC2(CC1)CNC(=O)C2)C(=O)O
InChIInChI=1S/C18H22N2O4S/c1-12(17(23)24)25-14-5-3-2-4-13(14)16(22)20-8-6-18(7-9-20)10-15(21)19-11-18/h2-5,12H,6-11H2,1H3,(H,19,21)(H,23,24)
InChIKeyDGPIDSTVVLFCFE-UHFFFAOYSA-N
XLogP1.99
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]sulfanylpropanoic acid (CID 119185511) is 2-[2-(3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]sulfanylpropanoic acid is CC(Sc1ccccc1C(=O)N1CCC2(CC1)CNC(=O)C2)C(=O)O.
What is the InChIKey of 2-[2-(3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]sulfanylpropanoic acid?
The InChIKey is DGPIDSTVVLFCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-12(17(23)24)25-14-5-3-2-4-13(14)16(22)20-8-6-18(7-9-20)10-15(21)19-11-18/h2-5,12H,6-11H2,1H3,(H,19,21)(H,23,24).
What are the key properties of 2-[2-(3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]sulfanylpropanoic acid?
2-[2-(3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]sulfanylpropanoic acid has a molecular weight of 362.45 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119185511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).