3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]-2-methylpropanoic acid

C12H15BrN2O4 — CID 55008122

IUPAC3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Cn1cc(Br)ccc1=O)C(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-8(12(18)19)5-14(2)11(17)7-15-6-9(13)3-4-10(15)16/h3-4,6,8H,5,7H2,1-2H3,(H,18,19)
InChIKeyUNWNIJMUVQAQRD-UHFFFAOYSA-N
MW331.17 g/mol
LogP0.79
Rot. Bonds5

About 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]-2-methylpropanoic acid

3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]-2-methylpropanoic acid (PubChem CID 55008122) 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]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]-2-methylpropanoic acid
PubChem CID55008122
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Cn1cc(Br)ccc1=O)C(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-8(12(18)19)5-14(2)11(17)7-15-6-9(13)3-4-10(15)16/h3-4,6,8H,5,7H2,1-2H3,(H,18,19)
InChIKeyUNWNIJMUVQAQRD-UHFFFAOYSA-N
XLogP0.79
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-Bromo-2-oxo-2H-pyridin-1-YL)-propionic acid
CID 18069799
3-(4-Bromo-2-oxo-1-pyridinyl)-2,2-dimethylpropanoic acid
CID 89507408
2-[[2-(5-Bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]acetic acid
CID 43245240
3-[[2-(5-Bromo-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid
CID 43354889
4-[[2-(5-Bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]butanoic acid
CID 43360155
3-[[2-(5-Bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoic acid
CID 43360977
2-[[2-(5-Bromo-2-oxo-1-pyridinyl)acetyl]-(cyclopropylmethyl)amino]acetic acid
CID 43655532
3-[[2-(5-Bromo-2-oxo-1-pyridinyl)acetyl]-ethylamino]propanoic acid
CID 54899017
2-[[2-(5-Bromo-2-oxo-1-pyridinyl)acetyl]-ethylamino]acetic acid
CID 54901373
Methyl 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]propanoate
CID 54980081
3-[[2-(5-Bromo-2-oxo-1-pyridinyl)acetyl]-tert-butylamino]propanoic acid
CID 60825440
3-[[2-(5-Bromo-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]propanoic acid
CID 60830236

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]-2-methylpropanoic acid (CID 55008122) is 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)Cn1cc(Br)ccc1=O)C(=O)O.
What is the InChIKey of 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is UNWNIJMUVQAQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-8(12(18)19)5-14(2)11(17)7-15-6-9(13)3-4-10(15)16/h3-4,6,8H,5,7H2,1-2H3,(H,18,19).
What are the key properties of 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]-2-methylpropanoic acid?
3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 331.17 g/mol, XLogP of 0.79, 5 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]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55008122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).