2-[(3-cyano-2-pyridinyl)amino]-2-methylbutanoic acid

C11H13N3O2 — CID 79792497

IUPAC2-[(3-cyano-2-pyridinyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(Nc1ncccc1C#N)C(=O)O
InChIInChI=1S/C11H13N3O2/c1-3-11(2,10(15)16)14-9-8(7-12)5-4-6-13-9/h4-6H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFALKKGRTRFMDDB-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.62
Rot. Bonds4

About 2-[(3-cyano-2-pyridinyl)amino]-2-methylbutanoic acid

2-[(3-cyano-2-pyridinyl)amino]-2-methylbutanoic acid (PubChem CID 79792497) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[(3-cyano-2-pyridinyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-2-pyridinyl)amino]-2-methylbutanoic acid
PubChem CID79792497
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name2-[(3-cyano-2-pyridinyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(Nc1ncccc1C#N)C(=O)O
InChIInChI=1S/C11H13N3O2/c1-3-11(2,10(15)16)14-9-8(7-12)5-4-6-13-9/h4-6H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFALKKGRTRFMDDB-UHFFFAOYSA-N
XLogP1.62
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-2-pyridinyl)amino]-2-methylbutanoic acid?
The IUPAC name of 2-[(3-cyano-2-pyridinyl)amino]-2-methylbutanoic acid (CID 79792497) is 2-[(3-cyano-2-pyridinyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(3-cyano-2-pyridinyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(3-cyano-2-pyridinyl)amino]-2-methylbutanoic acid is CCC(C)(Nc1ncccc1C#N)C(=O)O.
What is the InChIKey of 2-[(3-cyano-2-pyridinyl)amino]-2-methylbutanoic acid?
The InChIKey is FALKKGRTRFMDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-3-11(2,10(15)16)14-9-8(7-12)5-4-6-13-9/h4-6H,3H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(3-cyano-2-pyridinyl)amino]-2-methylbutanoic acid?
2-[(3-cyano-2-pyridinyl)amino]-2-methylbutanoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-2-pyridinyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 79792497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).