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

C11H12BrN3O5 — CID 43171460

IUPAC4-amino-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)Cn1cc(Br)ccc1=O)C(=O)O
InChIInChI=1S/C11H12BrN3O5/c12-6-1-2-10(18)15(4-6)5-9(17)14-7(11(19)20)3-8(13)16/h1-2,4,7H,3,5H2,(H2,13,16)(H,14,17)(H,19,20)
InChIKeyOZGKACITLGFMPT-UHFFFAOYSA-N
MW346.14 g/mol
LogP-0.94
Rot. Bonds6

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

4-amino-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-oxobutanoic acid (PubChem CID 43171460) has the molecular formula C11H12BrN3O5 and a molecular weight of 346.14 g/mol. Its IUPAC name is 4-amino-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-oxobutanoic acid
PubChem CID43171460
Molecular FormulaC11H12BrN3O5
Molecular Weight346.14 g/mol
Exact Mass345.00
IUPAC Name4-amino-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)Cn1cc(Br)ccc1=O)C(=O)O
InChIInChI=1S/C11H12BrN3O5/c12-6-1-2-10(18)15(4-6)5-9(17)14-7(11(19)20)3-8(13)16/h1-2,4,7H,3,5H2,(H2,13,16)(H,14,17)(H,19,20)
InChIKeyOZGKACITLGFMPT-UHFFFAOYSA-N
XLogP-0.94
TPSA131.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-oxobutanoic acid (CID 43171460) is 4-amino-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)Cn1cc(Br)ccc1=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-oxobutanoic acid?
The InChIKey is OZGKACITLGFMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O5/c12-6-1-2-10(18)15(4-6)5-9(17)14-7(11(19)20)3-8(13)16/h1-2,4,7H,3,5H2,(H2,13,16)(H,14,17)(H,19,20).
What are the key properties of 4-amino-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-oxobutanoic acid has a molecular weight of 346.14 g/mol, XLogP of -0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 43171460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).