4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid

C11H13BrN2O4 — CID 43245237

IUPAC4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C11H13BrN2O4/c12-8-3-4-10(16)14(6-8)7-9(15)13-5-1-2-11(17)18/h3-4,6H,1-2,5,7H2,(H,13,15)(H,17,18)
InChIKeyQDCVECLXLISZIK-UHFFFAOYSA-N
MW317.14 g/mol
LogP0.59
Rot. Bonds6

About 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid

4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid (PubChem CID 43245237) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid
PubChem CID43245237
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C11H13BrN2O4/c12-8-3-4-10(16)14(6-8)7-9(15)13-5-1-2-11(17)18/h3-4,6H,1-2,5,7H2,(H,13,15)(H,17,18)
InChIKeyQDCVECLXLISZIK-UHFFFAOYSA-N
XLogP0.59
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid (CID 43245237) is 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)Cn1cc(Br)ccc1=O.
What is the InChIKey of 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid?
The InChIKey is QDCVECLXLISZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c12-8-3-4-10(16)14(6-8)7-9(15)13-5-1-2-11(17)18/h3-4,6H,1-2,5,7H2,(H,13,15)(H,17,18).
What are the key properties of 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid?
4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid has a molecular weight of 317.14 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 43245237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).