2,2-dimethyl-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-oxobutanoic acid

C13H20N2O4 — CID 114411236

IUPAC2,2-dimethyl-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-oxobutanoic acid
SMILESCC1=CCN(C(=O)NC(=O)CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C13H20N2O4/c1-9-4-6-15(7-5-9)12(19)14-10(16)8-13(2,3)11(17)18/h4H,5-8H2,1-3H3,(H,17,18)(H,14,16,19)
InChIKeyKRIRMKSDDZODNF-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.38
Rot. Bonds3

About 2,2-dimethyl-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-oxobutanoic acid

2,2-dimethyl-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 114411236) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-oxobutanoic acid
PubChem CID114411236
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2,2-dimethyl-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-oxobutanoic acid
SMILESCC1=CCN(C(=O)NC(=O)CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C13H20N2O4/c1-9-4-6-15(7-5-9)12(19)14-10(16)8-13(2,3)11(17)18/h4H,5-8H2,1-3H3,(H,17,18)(H,14,16,19)
InChIKeyKRIRMKSDDZODNF-UHFFFAOYSA-N
XLogP1.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-oxobutanoic acid (CID 114411236) is 2,2-dimethyl-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-oxobutanoic acid is CC1=CCN(C(=O)NC(=O)CC(C)(C)C(=O)O)CC1.
What is the InChIKey of 2,2-dimethyl-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is KRIRMKSDDZODNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-9-4-6-15(7-5-9)12(19)14-10(16)8-13(2,3)11(17)18/h4H,5-8H2,1-3H3,(H,17,18)(H,14,16,19).
What are the key properties of 2,2-dimethyl-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-oxobutanoic acid?
2,2-dimethyl-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 114411236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).