2-methyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid

C12H16N2O4 — CID 62676403

IUPAC2-methyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid
SMILESCC(CNC(=O)CCn1ccccc1=O)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-9(12(17)18)8-13-10(15)5-7-14-6-3-2-4-11(14)16/h2-4,6,9H,5,7-8H2,1H3,(H,13,15)(H,17,18)
InChIKeyYELDMSITAHUHKQ-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.08
Rot. Bonds6

About 2-methyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid

2-methyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid (PubChem CID 62676403) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-methyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid
PubChem CID62676403
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-methyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid
SMILESCC(CNC(=O)CCn1ccccc1=O)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-9(12(17)18)8-13-10(15)5-7-14-6-3-2-4-11(14)16/h2-4,6,9H,5,7-8H2,1H3,(H,13,15)(H,17,18)
InChIKeyYELDMSITAHUHKQ-UHFFFAOYSA-N
XLogP0.08
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid (CID 62676403) is 2-methyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid is CC(CNC(=O)CCn1ccccc1=O)C(=O)O.
What is the InChIKey of 2-methyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid?
The InChIKey is YELDMSITAHUHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-9(12(17)18)8-13-10(15)5-7-14-6-3-2-4-11(14)16/h2-4,6,9H,5,7-8H2,1H3,(H,13,15)(H,17,18).
What are the key properties of 2-methyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid?
2-methyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid is sourced from PubChem (CID 62676403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).