3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid

C12H18N2O2 — CID 60890928

IUPAC3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid
SMILESCC(C)C(NCCc1ccncc1)C(=O)O
InChIInChI=1S/C12H18N2O2/c1-9(2)11(12(15)16)14-8-5-10-3-6-13-7-4-10/h3-4,6-7,9,11,14H,5,8H2,1-2H3,(H,15,16)
InChIKeyIYPXBTOZRZNVJY-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.32
Rot. Bonds6

About 3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid

3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid (PubChem CID 60890928) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid
PubChem CID60890928
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid
SMILESCC(C)C(NCCc1ccncc1)C(=O)O
InChIInChI=1S/C12H18N2O2/c1-9(2)11(12(15)16)14-8-5-10-3-6-13-7-4-10/h3-4,6-7,9,11,14H,5,8H2,1-2H3,(H,15,16)
InChIKeyIYPXBTOZRZNVJY-UHFFFAOYSA-N
XLogP1.32
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

acetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid
CID 162691317
methyl 3-methyl-2-(2-pyridin-4-ylethylamino)pentanoate
CID 126813614
3-methyl-N-(2-pyridin-4-ylethyl)butan-2-amine
CID 60647906
2-methyl-6-(2-pyridin-4-ylethylamino)heptanoic acid
CID 65289085
methyl 2-(2-pyridin-4-ylethylamino)propanoate
CID 61499767
N-(2-pyridin-4-ylethyl)propan-2-amine;dihydrochloride
CID 91928341
2-(2-pyridin-4-ylethylsulfamoyl)propanoic acid
CID 54947129
3-hydroxy-2-(3-pyridin-4-ylpropanoylamino)butanoic acid
CID 113269883
(2S)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 78967885
methyl 2-methyl-3-(2-pyridin-4-ylethylamino)butanoate
CID 79392378
(2R)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 54991048
4-methyl-3-(pyridin-4-ylmethylamino)pentan-2-one
CID 143524446

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid (CID 60890928) is 3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid is CC(C)C(NCCc1ccncc1)C(=O)O.
What is the InChIKey of 3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid?
The InChIKey is IYPXBTOZRZNVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9(2)11(12(15)16)14-8-5-10-3-6-13-7-4-10/h3-4,6-7,9,11,14H,5,8H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid?
3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid has a molecular weight of 222.29 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid is sourced from PubChem (CID 60890928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).