3-methyl-2-[(5-methyl-2-pyridinyl)methylamino]butanoic acid

C12H18N2O2 — CID 81311715

IUPAC3-methyl-2-[(5-methyl-2-pyridinyl)methylamino]butanoic acid
SMILESCc1ccc(CNC(C(=O)O)C(C)C)nc1
InChIInChI=1S/C12H18N2O2/c1-8(2)11(12(15)16)14-7-10-5-4-9(3)6-13-10/h4-6,8,11,14H,7H2,1-3H3,(H,15,16)
InChIKeyZBWXDVUUBKUJAA-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.59
Rot. Bonds5

About 3-methyl-2-[(5-methyl-2-pyridinyl)methylamino]butanoic acid

3-methyl-2-[(5-methyl-2-pyridinyl)methylamino]butanoic acid (PubChem CID 81311715) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-methyl-2-[(5-methyl-2-pyridinyl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(5-methyl-2-pyridinyl)methylamino]butanoic acid
PubChem CID81311715
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-methyl-2-[(5-methyl-2-pyridinyl)methylamino]butanoic acid
SMILESCc1ccc(CNC(C(=O)O)C(C)C)nc1
InChIInChI=1S/C12H18N2O2/c1-8(2)11(12(15)16)14-7-10-5-4-9(3)6-13-10/h4-6,8,11,14H,7H2,1-3H3,(H,15,16)
InChIKeyZBWXDVUUBKUJAA-UHFFFAOYSA-N
XLogP1.59
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[9-[[(1-carboxy-2-methylpropyl)amino]methyl]-1,10-phenanthrolin-2-yl]methylamino]-3-methylbutanoic acid
CID 15870324
(2S)-2-[(5-methyl-2-pyridinyl)methylamino]propan-1-ol
CID 103773833
methyl 3,3-dimethyl-2-[(5-methyl-2-pyridinyl)methylamino]butanoate
CID 75509410
3-[(5-methyl-2-pyridinyl)methylamino]butan-1-ol
CID 80709131
5-methyl-N-[(5-methyl-2-pyridinyl)methyl]hexan-2-amine
CID 80708442
3-methyl-2-[(1-methylpyrazol-3-yl)methylamino]butanoic acid
CID 82869167
(2R)-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]butanoic acid
CID 28819853
2,2-dimethyl-N-[(5-methyl-2-pyridinyl)methyl]pentan-3-amine
CID 115698944
3,4-dimethyl-1-(5-methyl-2-pyridinyl)pentan-2-one
CID 66448497
N-[(5-methyl-2-pyridinyl)methyl]pent-4-yn-2-amine
CID 115699019
3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid
CID 43468492
(2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid
CID 93056746

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5-methyl-2-pyridinyl)methylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[(5-methyl-2-pyridinyl)methylamino]butanoic acid (CID 81311715) is 3-methyl-2-[(5-methyl-2-pyridinyl)methylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(5-methyl-2-pyridinyl)methylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(5-methyl-2-pyridinyl)methylamino]butanoic acid is Cc1ccc(CNC(C(=O)O)C(C)C)nc1.
What is the InChIKey of 3-methyl-2-[(5-methyl-2-pyridinyl)methylamino]butanoic acid?
The InChIKey is ZBWXDVUUBKUJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8(2)11(12(15)16)14-7-10-5-4-9(3)6-13-10/h4-6,8,11,14H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-2-[(5-methyl-2-pyridinyl)methylamino]butanoic acid?
3-methyl-2-[(5-methyl-2-pyridinyl)methylamino]butanoic acid has a molecular weight of 222.29 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(5-methyl-2-pyridinyl)methylamino]butanoic acid is sourced from PubChem (CID 81311715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).