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

C11H13BrN2O4 — CID 43469495

IUPAC2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cn1cc(Br)ccc1=O)C(=O)O
InChIInChI=1S/C11H13BrN2O4/c1-2-8(11(17)18)13-9(15)6-14-5-7(12)3-4-10(14)16/h3-5,8H,2,6H2,1H3,(H,13,15)(H,17,18)
InChIKeyDFSCSMYAEDGWNV-UHFFFAOYSA-N
MW317.14 g/mol
LogP0.59
Rot. Bonds5

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

2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid (PubChem CID 43469495) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid
PubChem CID43469495
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cn1cc(Br)ccc1=O)C(=O)O
InChIInChI=1S/C11H13BrN2O4/c1-2-8(11(17)18)13-9(15)6-14-5-7(12)3-4-10(14)16/h3-5,8H,2,6H2,1H3,(H,13,15)(H,17,18)
InChIKeyDFSCSMYAEDGWNV-UHFFFAOYSA-N
XLogP0.59
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid (CID 43469495) is 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid is CCC(NC(=O)Cn1cc(Br)ccc1=O)C(=O)O.
What is the InChIKey of 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid?
The InChIKey is DFSCSMYAEDGWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-2-8(11(17)18)13-9(15)6-14-5-7(12)3-4-10(14)16/h3-5,8H,2,6H2,1H3,(H,13,15)(H,17,18).
What are the key properties of 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid?
2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid has a molecular weight of 317.14 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 43469495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).