3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanoic acid

C13H20N2O3 — CID 82897429

IUPAC3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CCn1ccccc1=O
InChIInChI=1S/C13H20N2O3/c1-11(2)14(8-6-13(17)18)9-10-15-7-4-3-5-12(15)16/h3-5,7,11H,6,8-10H2,1-2H3,(H,17,18)
InChIKeyCXUJQBSDNUROJA-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.03
Rot. Bonds7

About 3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanoic acid

3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanoic acid (PubChem CID 82897429) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanoic acid
PubChem CID82897429
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CCn1ccccc1=O
InChIInChI=1S/C13H20N2O3/c1-11(2)14(8-6-13(17)18)9-10-15-7-4-3-5-12(15)16/h3-5,7,11H,6,8-10H2,1-2H3,(H,17,18)
InChIKeyCXUJQBSDNUROJA-UHFFFAOYSA-N
XLogP1.03
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanoic acid (CID 82897429) is 3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)CCn1ccccc1=O.
What is the InChIKey of 3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanoic acid?
The InChIKey is CXUJQBSDNUROJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-11(2)14(8-6-13(17)18)9-10-15-7-4-3-5-12(15)16/h3-5,7,11H,6,8-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanoic acid?
3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 82897429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).