3-[oxan-4-yl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid

C16H22N2O5 — CID 122146451

IUPAC3-[oxan-4-yl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)CCn1ccccc1=O)C1CCOCC1
InChIInChI=1S/C16H22N2O5/c19-14-3-1-2-8-17(14)9-4-15(20)18(10-5-16(21)22)13-6-11-23-12-7-13/h1-3,8,13H,4-7,9-12H2,(H,21,22)
InChIKeyGPPCKBJGKCFMHF-UHFFFAOYSA-N
MW322.36 g/mol
LogP0.72
Rot. Bonds7

About 3-[oxan-4-yl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid

3-[oxan-4-yl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid (PubChem CID 122146451) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[oxan-4-yl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[oxan-4-yl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid
PubChem CID122146451
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name3-[oxan-4-yl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)CCn1ccccc1=O)C1CCOCC1
InChIInChI=1S/C16H22N2O5/c19-14-3-1-2-8-17(14)9-4-15(20)18(10-5-16(21)22)13-6-11-23-12-7-13/h1-3,8,13H,4-7,9-12H2,(H,21,22)
InChIKeyGPPCKBJGKCFMHF-UHFFFAOYSA-N
XLogP0.72
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[oxan-4-yl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[oxan-4-yl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid (CID 122146451) is 3-[oxan-4-yl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[oxan-4-yl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[oxan-4-yl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid is O=C(O)CCN(C(=O)CCn1ccccc1=O)C1CCOCC1.
What is the InChIKey of 3-[oxan-4-yl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid?
The InChIKey is GPPCKBJGKCFMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c19-14-3-1-2-8-17(14)9-4-15(20)18(10-5-16(21)22)13-6-11-23-12-7-13/h1-3,8,13H,4-7,9-12H2,(H,21,22).
What are the key properties of 3-[oxan-4-yl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid?
3-[oxan-4-yl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid has a molecular weight of 322.36 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[oxan-4-yl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 122146451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).