2-[(3-cyano-6-methyl-2-pyridinyl)-ethylamino]-2-methylpropanoic acid

C13H17N3O2 — CID 62819268

IUPAC2-[(3-cyano-6-methyl-2-pyridinyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(c1nc(C)ccc1C#N)C(C)(C)C(=O)O
InChIInChI=1S/C13H17N3O2/c1-5-16(13(3,4)12(17)18)11-10(8-14)7-6-9(2)15-11/h6-7H,5H2,1-4H3,(H,17,18)
InChIKeyZMKNZKZWLIJPHJ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.95
Rot. Bonds4

About 2-[(3-cyano-6-methyl-2-pyridinyl)-ethylamino]-2-methylpropanoic acid

2-[(3-cyano-6-methyl-2-pyridinyl)-ethylamino]-2-methylpropanoic acid (PubChem CID 62819268) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[(3-cyano-6-methyl-2-pyridinyl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-6-methyl-2-pyridinyl)-ethylamino]-2-methylpropanoic acid
PubChem CID62819268
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[(3-cyano-6-methyl-2-pyridinyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(c1nc(C)ccc1C#N)C(C)(C)C(=O)O
InChIInChI=1S/C13H17N3O2/c1-5-16(13(3,4)12(17)18)11-10(8-14)7-6-9(2)15-11/h6-7H,5H2,1-4H3,(H,17,18)
InChIKeyZMKNZKZWLIJPHJ-UHFFFAOYSA-N
XLogP1.95
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-methyl-2-pyridinyl)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(3-cyano-6-methyl-2-pyridinyl)-ethylamino]-2-methylpropanoic acid (CID 62819268) is 2-[(3-cyano-6-methyl-2-pyridinyl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-cyano-6-methyl-2-pyridinyl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-cyano-6-methyl-2-pyridinyl)-ethylamino]-2-methylpropanoic acid is CCN(c1nc(C)ccc1C#N)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(3-cyano-6-methyl-2-pyridinyl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is ZMKNZKZWLIJPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-5-16(13(3,4)12(17)18)11-10(8-14)7-6-9(2)15-11/h6-7H,5H2,1-4H3,(H,17,18).
What are the key properties of 2-[(3-cyano-6-methyl-2-pyridinyl)-ethylamino]-2-methylpropanoic acid?
2-[(3-cyano-6-methyl-2-pyridinyl)-ethylamino]-2-methylpropanoic acid has a molecular weight of 247.30 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6-methyl-2-pyridinyl)-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62819268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).