3-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid

C20H28N2O5 — CID 119362860

IUPAC3-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid
SMILESCc1cc(C(=O)N(C)CCC(=O)O)cc(C)c1OCC(=O)N1CCCCC1
InChIInChI=1S/C20H28N2O5/c1-14-11-16(20(26)21(3)10-7-18(24)25)12-15(2)19(14)27-13-17(23)22-8-5-4-6-9-22/h11-12H,4-10,13H2,1-3H3,(H,24,25)
InChIKeyYUNLCNOLANZFFZ-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.24
Rot. Bonds7

About 3-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid

3-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid (PubChem CID 119362860) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid
PubChem CID119362860
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name3-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid
SMILESCc1cc(C(=O)N(C)CCC(=O)O)cc(C)c1OCC(=O)N1CCCCC1
InChIInChI=1S/C20H28N2O5/c1-14-11-16(20(26)21(3)10-7-18(24)25)12-15(2)19(14)27-13-17(23)22-8-5-4-6-9-22/h11-12H,4-10,13H2,1-3H3,(H,24,25)
InChIKeyYUNLCNOLANZFFZ-UHFFFAOYSA-N
XLogP2.24
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid (CID 119362860) is 3-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid is Cc1cc(C(=O)N(C)CCC(=O)O)cc(C)c1OCC(=O)N1CCCCC1.
What is the InChIKey of 3-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid?
The InChIKey is YUNLCNOLANZFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-14-11-16(20(26)21(3)10-7-18(24)25)12-15(2)19(14)27-13-17(23)22-8-5-4-6-9-22/h11-12H,4-10,13H2,1-3H3,(H,24,25).
What are the key properties of 3-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid?
3-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid has a molecular weight of 376.45 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 119362860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).