4-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid

C12H16N2O3 — CID 107147074

IUPAC4-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid
SMILESCc1cccnc1CC(=O)NCCCC(=O)O
InChIInChI=1S/C12H16N2O3/c1-9-4-2-6-13-10(9)8-11(15)14-7-3-5-12(16)17/h2,4,6H,3,5,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyXZPMOOAHOXOKGD-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.91
Rot. Bonds6

About 4-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid

4-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid (PubChem CID 107147074) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid
PubChem CID107147074
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid
SMILESCc1cccnc1CC(=O)NCCCC(=O)O
InChIInChI=1S/C12H16N2O3/c1-9-4-2-6-13-10(9)8-11(15)14-7-3-5-12(16)17/h2,4,6H,3,5,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyXZPMOOAHOXOKGD-UHFFFAOYSA-N
XLogP0.91
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]butanoic acid
CID 122016399
4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55205773
8-[(3-methylpyridine-2-carbonyl)amino]octanoic acid
CID 120535627
N-[2-(2-methoxyethylamino)ethyl]-2-(3-methyl-2-pyridinyl)acetamide
CID 107148548
N-methyl-2-(3-methyl-2-pyridinyl)acetamide
CID 13400651
5-[[2-(2-methylphenyl)acetyl]amino]pentanoic acid
CID 62033790
3-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid
CID 107147106
3-[methyl-[2-(3-methyl-2-pyridinyl)acetyl]amino]propanoic acid
CID 107147133
3-methyl-2-[[[2-(3-methyl-2-pyridinyl)acetyl]amino]methyl]butanoic acid
CID 107147232
N-(2-hydroxybutyl)-2-(3-methyl-2-pyridinyl)acetamide
CID 107148270
2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanedioic acid
CID 107147287
N-(2,3-dihydroxy-2-methylpropyl)-2-(3-methyl-2-pyridinyl)acetamide
CID 107148243

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid (CID 107147074) is 4-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid is Cc1cccnc1CC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid?
The InChIKey is XZPMOOAHOXOKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9-4-2-6-13-10(9)8-11(15)14-7-3-5-12(16)17/h2,4,6H,3,5,7-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid?
4-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 107147074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).