2-methyl-6-[(6-oxo-1H-pyrazine-3-carbonyl)amino]heptanoic acid

C13H19N3O4 — CID 65285450

IUPAC2-methyl-6-[(6-oxo-1H-pyrazine-3-carbonyl)amino]heptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)c1c[nH]c(=O)cn1
InChIInChI=1S/C13H19N3O4/c1-8(13(19)20)4-3-5-9(2)16-12(18)10-6-15-11(17)7-14-10/h6-9H,3-5H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyXERUHMDUGXFJFG-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.78
Rot. Bonds7

About 2-methyl-6-[(6-oxo-1H-pyrazine-3-carbonyl)amino]heptanoic acid

2-methyl-6-[(6-oxo-1H-pyrazine-3-carbonyl)amino]heptanoic acid (PubChem CID 65285450) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-methyl-6-[(6-oxo-1H-pyrazine-3-carbonyl)amino]heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-[(6-oxo-1H-pyrazine-3-carbonyl)amino]heptanoic acid
PubChem CID65285450
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-methyl-6-[(6-oxo-1H-pyrazine-3-carbonyl)amino]heptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)c1c[nH]c(=O)cn1
InChIInChI=1S/C13H19N3O4/c1-8(13(19)20)4-3-5-9(2)16-12(18)10-6-15-11(17)7-14-10/h6-9H,3-5H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyXERUHMDUGXFJFG-UHFFFAOYSA-N
XLogP0.78
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(6-oxo-1H-pyrazine-3-carbonyl)amino]heptanoic acid?
The IUPAC name of 2-methyl-6-[(6-oxo-1H-pyrazine-3-carbonyl)amino]heptanoic acid (CID 65285450) is 2-methyl-6-[(6-oxo-1H-pyrazine-3-carbonyl)amino]heptanoic acid.
What is the SMILES notation for 2-methyl-6-[(6-oxo-1H-pyrazine-3-carbonyl)amino]heptanoic acid?
The canonical SMILES for 2-methyl-6-[(6-oxo-1H-pyrazine-3-carbonyl)amino]heptanoic acid is CC(CCCC(C)C(=O)O)NC(=O)c1c[nH]c(=O)cn1.
What is the InChIKey of 2-methyl-6-[(6-oxo-1H-pyrazine-3-carbonyl)amino]heptanoic acid?
The InChIKey is XERUHMDUGXFJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8(13(19)20)4-3-5-9(2)16-12(18)10-6-15-11(17)7-14-10/h6-9H,3-5H2,1-2H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 2-methyl-6-[(6-oxo-1H-pyrazine-3-carbonyl)amino]heptanoic acid?
2-methyl-6-[(6-oxo-1H-pyrazine-3-carbonyl)amino]heptanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(6-oxo-1H-pyrazine-3-carbonyl)amino]heptanoic acid is sourced from PubChem (CID 65285450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).