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

C13H17BrN2O4 — CID 60830236

IUPAC3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C13H17BrN2O4/c1-9(2)16(6-5-13(19)20)12(18)8-15-7-10(14)3-4-11(15)17/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyHVVNKTWWARCCGS-UHFFFAOYSA-N
MW345.19 g/mol
LogP1.32
Rot. Bonds6

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

3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]propanoic acid (PubChem CID 60830236) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]propanoic acid
PubChem CID60830236
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C13H17BrN2O4/c1-9(2)16(6-5-13(19)20)12(18)8-15-7-10(14)3-4-11(15)17/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyHVVNKTWWARCCGS-UHFFFAOYSA-N
XLogP1.32
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.32
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]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]propanoic acid (CID 60830236) is 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)Cn1cc(Br)ccc1=O.
What is the InChIKey of 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]propanoic acid?
The InChIKey is HVVNKTWWARCCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-9(2)16(6-5-13(19)20)12(18)8-15-7-10(14)3-4-11(15)17/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20).
What are the key properties of 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]propanoic acid?
3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]propanoic acid has a molecular weight of 345.19 g/mol, XLogP of 1.32, 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]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60830236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).