3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-ethylamino]propanoic acid

C12H15BrN2O4 — CID 54899017

IUPAC3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C12H15BrN2O4/c1-2-14(6-5-12(18)19)11(17)8-15-7-9(13)3-4-10(15)16/h3-4,7H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyXROPGAMYOIMUOW-UHFFFAOYSA-N
MW331.17 g/mol
LogP0.93
Rot. Bonds6

About 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-ethylamino]propanoic acid

3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-ethylamino]propanoic acid (PubChem CID 54899017) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-ethylamino]propanoic acid
PubChem CID54899017
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C12H15BrN2O4/c1-2-14(6-5-12(18)19)11(17)8-15-7-9(13)3-4-10(15)16/h3-4,7H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyXROPGAMYOIMUOW-UHFFFAOYSA-N
XLogP0.93
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-ethylamino]propanoic acid (CID 54899017) is 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)Cn1cc(Br)ccc1=O.
What is the InChIKey of 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-ethylamino]propanoic acid?
The InChIKey is XROPGAMYOIMUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-2-14(6-5-12(18)19)11(17)8-15-7-9(13)3-4-10(15)16/h3-4,7H,2,5-6,8H2,1H3,(H,18,19).
What are the key properties of 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-ethylamino]propanoic acid?
3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-ethylamino]propanoic acid has a molecular weight of 331.17 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-ethylamino]propanoic acid is sourced from PubChem (CID 54899017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).