4-[(2-amino-2-oxoethyl)-propan-2-ylamino]pyridine-3-carboxylic acid

C11H15N3O3 — CID 81244428

IUPAC4-[(2-amino-2-oxoethyl)-propan-2-ylamino]pyridine-3-carboxylic acid
SMILESCC(C)N(CC(N)=O)c1ccncc1C(=O)O
InChIInChI=1S/C11H15N3O3/c1-7(2)14(6-10(12)15)9-3-4-13-5-8(9)11(16)17/h3-5,7H,6H2,1-2H3,(H2,12,15)(H,16,17)
InChIKeyWDEOWMZQXRGUIW-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.48
Rot. Bonds5

About 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]pyridine-3-carboxylic acid

4-[(2-amino-2-oxoethyl)-propan-2-ylamino]pyridine-3-carboxylic acid (PubChem CID 81244428) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-amino-2-oxoethyl)-propan-2-ylamino]pyridine-3-carboxylic acid
PubChem CID81244428
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name4-[(2-amino-2-oxoethyl)-propan-2-ylamino]pyridine-3-carboxylic acid
SMILESCC(C)N(CC(N)=O)c1ccncc1C(=O)O
InChIInChI=1S/C11H15N3O3/c1-7(2)14(6-10(12)15)9-3-4-13-5-8(9)11(16)17/h3-5,7H,6H2,1-2H3,(H2,12,15)(H,16,17)
InChIKeyWDEOWMZQXRGUIW-UHFFFAOYSA-N
XLogP0.48
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]pyridine-3-carboxylic acid (CID 81244428) is 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]pyridine-3-carboxylic acid is CC(C)N(CC(N)=O)c1ccncc1C(=O)O.
What is the InChIKey of 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]pyridine-3-carboxylic acid?
The InChIKey is WDEOWMZQXRGUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-7(2)14(6-10(12)15)9-3-4-13-5-8(9)11(16)17/h3-5,7H,6H2,1-2H3,(H2,12,15)(H,16,17).
What are the key properties of 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]pyridine-3-carboxylic acid?
4-[(2-amino-2-oxoethyl)-propan-2-ylamino]pyridine-3-carboxylic acid has a molecular weight of 237.26 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 81244428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).