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

C13H19N3O3 — CID 81069402

IUPAC3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid
SMILESCC(CNC(=O)NCCc1ccncc1)CC(=O)O
InChIInChI=1S/C13H19N3O3/c1-10(8-12(17)18)9-16-13(19)15-7-4-11-2-5-14-6-3-11/h2-3,5-6,10H,4,7-9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyOWGSDHFJVWVHDE-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.03
Rot. Bonds7

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

3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid (PubChem CID 81069402) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid
PubChem CID81069402
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid
SMILESCC(CNC(=O)NCCc1ccncc1)CC(=O)O
InChIInChI=1S/C13H19N3O3/c1-10(8-12(17)18)9-16-13(19)15-7-4-11-2-5-14-6-3-11/h2-3,5-6,10H,4,7-9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyOWGSDHFJVWVHDE-UHFFFAOYSA-N
XLogP1.03
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 78967885
(2R)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 54991048
2-methoxy-3-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 106109788
3-chloro-2-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 62727761
2-fluoro-N-(2-pyridin-4-ylethyl)propanamide
CID 174360560
(2S)-2-hydroxy-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid
CID 107838621
(2R)-2-hydroxy-N-(2-pyridin-4-ylethyl)propanamide
CID 99965178
2-chloro-N-(2-pyridin-4-ylethylcarbamoyl)propanamide
CID 54944221
2-[2-(2-pyridin-4-ylethylcarbamoylamino)ethoxy]acetic acid
CID 79464389
3-hydroxy-3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid
CID 66001214
2-[butan-2-yl(2-pyridin-4-ylethylcarbamoyl)amino]acetic acid
CID 61203871
3-methyl-5-oxo-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 62964312

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid (CID 81069402) is 3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid is CC(CNC(=O)NCCc1ccncc1)CC(=O)O.
What is the InChIKey of 3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid?
The InChIKey is OWGSDHFJVWVHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-10(8-12(17)18)9-16-13(19)15-7-4-11-2-5-14-6-3-11/h2-3,5-6,10H,4,7-9H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid?
3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 81069402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).