6-[[(4-amino-4-oxobutan-2-yl)amino]methyl]pyridine-2-carboxylic acid

C11H15N3O3 — CID 106905000

IUPAC6-[[(4-amino-4-oxobutan-2-yl)amino]methyl]pyridine-2-carboxylic acid
SMILESCC(CC(N)=O)NCc1cccc(C(=O)O)n1
InChIInChI=1S/C11H15N3O3/c1-7(5-10(12)15)13-6-8-3-2-4-9(14-8)11(16)17/h2-4,7,13H,5-6H2,1H3,(H2,12,15)(H,16,17)
InChIKeyDNCOLNBQYHZERH-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.13
Rot. Bonds6

About 6-[[(4-amino-4-oxobutan-2-yl)amino]methyl]pyridine-2-carboxylic acid

6-[[(4-amino-4-oxobutan-2-yl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 106905000) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 6-[[(4-amino-4-oxobutan-2-yl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(4-amino-4-oxobutan-2-yl)amino]methyl]pyridine-2-carboxylic acid
PubChem CID106905000
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name6-[[(4-amino-4-oxobutan-2-yl)amino]methyl]pyridine-2-carboxylic acid
SMILESCC(CC(N)=O)NCc1cccc(C(=O)O)n1
InChIInChI=1S/C11H15N3O3/c1-7(5-10(12)15)13-6-8-3-2-4-9(14-8)11(16)17/h2-4,7,13H,5-6H2,1H3,(H2,12,15)(H,16,17)
InChIKeyDNCOLNBQYHZERH-UHFFFAOYSA-N
XLogP0.13
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]pyridine-2-carboxylic acid
CID 106904746
6-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]pyridine-2-carboxylic acid
CID 106904908
6-[(1-thiophen-2-ylethylamino)methyl]pyridine-2-carboxylic acid
CID 106904477
6-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]pyridine-2-carboxylic acid
CID 106904538
6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid
CID 106904745
6-[[1-(4-bromophenyl)ethylamino]methyl]pyridine-2-carboxylic acid
CID 106904588
ethane;6-(methylaminomethyl)pyridine-2-carboxylic acid
CID 166148097
6-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]pyridine-2-carboxylic acid
CID 106904831
6-[(1-cyclohexylethylamino)methyl]pyridine-2-carboxylic acid
CID 106904668
6-[[2-(carbamoylamino)ethylamino]methyl]pyridine-2-carboxylic acid
CID 106904907
6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]pyridine-2-carboxylic acid
CID 106904845
6-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]pyridine-2-carboxylic acid
CID 106178072

Frequently Asked Questions

What is the IUPAC name of 6-[[(4-amino-4-oxobutan-2-yl)amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[(4-amino-4-oxobutan-2-yl)amino]methyl]pyridine-2-carboxylic acid (CID 106905000) is 6-[[(4-amino-4-oxobutan-2-yl)amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[(4-amino-4-oxobutan-2-yl)amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[(4-amino-4-oxobutan-2-yl)amino]methyl]pyridine-2-carboxylic acid is CC(CC(N)=O)NCc1cccc(C(=O)O)n1.
What is the InChIKey of 6-[[(4-amino-4-oxobutan-2-yl)amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is DNCOLNBQYHZERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-7(5-10(12)15)13-6-8-3-2-4-9(14-8)11(16)17/h2-4,7,13H,5-6H2,1H3,(H2,12,15)(H,16,17).
What are the key properties of 6-[[(4-amino-4-oxobutan-2-yl)amino]methyl]pyridine-2-carboxylic acid?
6-[[(4-amino-4-oxobutan-2-yl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 237.26 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4-amino-4-oxobutan-2-yl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106905000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).