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

C13H17BrN2O4 — CID 65219779

IUPAC2-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Cn1cc(Br)ccc1=O)C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-2-3-9(13(19)20)6-15-11(17)8-16-7-10(14)4-5-12(16)18/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,17)(H,19,20)
InChIKeyLXCDKVVBAHZUNV-UHFFFAOYSA-N
MW345.19 g/mol
LogP1.23
Rot. Bonds7

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

2-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]pentanoic acid (PubChem CID 65219779) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]pentanoic acid
PubChem CID65219779
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name2-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Cn1cc(Br)ccc1=O)C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-2-3-9(13(19)20)6-15-11(17)8-16-7-10(14)4-5-12(16)18/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,17)(H,19,20)
InChIKeyLXCDKVVBAHZUNV-UHFFFAOYSA-N
XLogP1.23
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.23
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]methyl]pentanoic acid?
The IUPAC name of 2-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]pentanoic acid (CID 65219779) is 2-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]pentanoic acid is CCCC(CNC(=O)Cn1cc(Br)ccc1=O)C(=O)O.
What is the InChIKey of 2-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]pentanoic acid?
The InChIKey is LXCDKVVBAHZUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-2-3-9(13(19)20)6-15-11(17)8-16-7-10(14)4-5-12(16)18/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,17)(H,19,20).
What are the key properties of 2-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]pentanoic acid?
2-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]pentanoic acid has a molecular weight of 345.19 g/mol, XLogP of 1.23, 7 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]methyl]pentanoic acid is sourced from PubChem (CID 65219779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).