3-[acetyl(pyridin-3-ylmethyl)amino]-2-methylpropanoic acid

C12H16N2O3 — CID 82323200

IUPAC3-[acetyl(pyridin-3-ylmethyl)amino]-2-methylpropanoic acid
SMILESCC(=O)N(Cc1cccnc1)CC(C)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-9(12(16)17)7-14(10(2)15)8-11-4-3-5-13-6-11/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyFCSWZMGZIWQUTQ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.15
Rot. Bonds5

About 3-[acetyl(pyridin-3-ylmethyl)amino]-2-methylpropanoic acid

3-[acetyl(pyridin-3-ylmethyl)amino]-2-methylpropanoic acid (PubChem CID 82323200) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[acetyl(pyridin-3-ylmethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[acetyl(pyridin-3-ylmethyl)amino]-2-methylpropanoic acid
PubChem CID82323200
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-[acetyl(pyridin-3-ylmethyl)amino]-2-methylpropanoic acid
SMILESCC(=O)N(Cc1cccnc1)CC(C)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-9(12(16)17)7-14(10(2)15)8-11-4-3-5-13-6-11/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyFCSWZMGZIWQUTQ-UHFFFAOYSA-N
XLogP1.15
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[prop-2-ynyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 82330734
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 64582503
3-[carboxymethyl(pyridine-3-carbonyl)amino]-2-methylpropanoic acid
CID 82325449
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)acetamide
CID 113163586
3-[benzoyl(benzyl)amino]-2-methylpropanoic acid
CID 82324559
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)acetamide
CID 113163569
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 113163658
2-methyl-3-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 62674452
2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid
CID 70449179
2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid
CID 115186030
2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82323325

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(pyridin-3-ylmethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[acetyl(pyridin-3-ylmethyl)amino]-2-methylpropanoic acid (CID 82323200) is 3-[acetyl(pyridin-3-ylmethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[acetyl(pyridin-3-ylmethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[acetyl(pyridin-3-ylmethyl)amino]-2-methylpropanoic acid is CC(=O)N(Cc1cccnc1)CC(C)C(=O)O.
What is the InChIKey of 3-[acetyl(pyridin-3-ylmethyl)amino]-2-methylpropanoic acid?
The InChIKey is FCSWZMGZIWQUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9(12(16)17)7-14(10(2)15)8-11-4-3-5-13-6-11/h3-6,9H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[acetyl(pyridin-3-ylmethyl)amino]-2-methylpropanoic acid?
3-[acetyl(pyridin-3-ylmethyl)amino]-2-methylpropanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(pyridin-3-ylmethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82323200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).