2,2-dimethyl-4-[(6-methyl-2-pyridinyl)methylamino]-4-oxobutanoic acid

C13H18N2O3 — CID 65300352

IUPAC2,2-dimethyl-4-[(6-methyl-2-pyridinyl)methylamino]-4-oxobutanoic acid
SMILESCc1cccc(CNC(=O)CC(C)(C)C(=O)O)n1
InChIInChI=1S/C13H18N2O3/c1-9-5-4-6-10(15-9)8-14-11(16)7-13(2,3)12(17)18/h4-6H,7-8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyXGLOYBWDUKKXJF-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.51
Rot. Bonds5

About 2,2-dimethyl-4-[(6-methyl-2-pyridinyl)methylamino]-4-oxobutanoic acid

2,2-dimethyl-4-[(6-methyl-2-pyridinyl)methylamino]-4-oxobutanoic acid (PubChem CID 65300352) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(6-methyl-2-pyridinyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[(6-methyl-2-pyridinyl)methylamino]-4-oxobutanoic acid
PubChem CID65300352
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2,2-dimethyl-4-[(6-methyl-2-pyridinyl)methylamino]-4-oxobutanoic acid
SMILESCc1cccc(CNC(=O)CC(C)(C)C(=O)O)n1
InChIInChI=1S/C13H18N2O3/c1-9-5-4-6-10(15-9)8-14-11(16)7-13(2,3)12(17)18/h4-6H,7-8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyXGLOYBWDUKKXJF-UHFFFAOYSA-N
XLogP1.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

2-methyl-2-[methyl-[(6-methyl-2-pyridinyl)methylcarbamoyl]amino]propanoic acid
CID 55123424
2-[(6-methyl-2-pyridinyl)methylamino]-2-oxoacetic acid
CID 62306859
3-amino-N-[(6-methyl-2-pyridinyl)methyl]-3-sulfanylidenepropanamide
CID 62306669
2-[2-[(6-methyl-2-pyridinyl)methylamino]-2-oxoethoxy]acetic acid
CID 62323721
tert-butyl N-[(6-methyl-2-pyridinyl)methyl]carbamate
CID 63788697
2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571425
2-(cyclopropylamino)-N-[(6-methyl-2-pyridinyl)methyl]acetamide
CID 62306837
4-(2,5-dimethylthiophen-3-yl)-N-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanamide
CID 87041467
N-[(6-methyl-2-pyridinyl)methyl]cyclopropanecarboxamide
CID 61150907
4-[[2-(benzylamino)-2-oxoethyl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302280
methyl 2,2-dimethyl-3-[(6-methyl-2-pyridinyl)methylamino]propanoate
CID 79623760
3-(cyclopropylamino)-N-[(6-methyl-2-pyridinyl)methyl]propanamide
CID 62308912

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(6-methyl-2-pyridinyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[(6-methyl-2-pyridinyl)methylamino]-4-oxobutanoic acid (CID 65300352) is 2,2-dimethyl-4-[(6-methyl-2-pyridinyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[(6-methyl-2-pyridinyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[(6-methyl-2-pyridinyl)methylamino]-4-oxobutanoic acid is Cc1cccc(CNC(=O)CC(C)(C)C(=O)O)n1.
What is the InChIKey of 2,2-dimethyl-4-[(6-methyl-2-pyridinyl)methylamino]-4-oxobutanoic acid?
The InChIKey is XGLOYBWDUKKXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-5-4-6-10(15-9)8-14-11(16)7-13(2,3)12(17)18/h4-6H,7-8H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2,2-dimethyl-4-[(6-methyl-2-pyridinyl)methylamino]-4-oxobutanoic acid?
2,2-dimethyl-4-[(6-methyl-2-pyridinyl)methylamino]-4-oxobutanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(6-methyl-2-pyridinyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 65300352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).