2,2-dimethyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]-3-oxopropanoic acid

C14H20N2O3 — CID 115164093

IUPAC2,2-dimethyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCC(C)(C)c1cccnc1
InChIInChI=1S/C14H20N2O3/c1-13(2,10-6-5-7-15-8-10)9-16-11(17)14(3,4)12(18)19/h5-8H,9H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyBQOGUARTPRBKDX-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.59
Rot. Bonds5

About 2,2-dimethyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]-3-oxopropanoic acid

2,2-dimethyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]-3-oxopropanoic acid (PubChem CID 115164093) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]-3-oxopropanoic acid
PubChem CID115164093
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2,2-dimethyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCC(C)(C)c1cccnc1
InChIInChI=1S/C14H20N2O3/c1-13(2,10-6-5-7-15-8-10)9-16-11(17)14(3,4)12(18)19/h5-8H,9H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyBQOGUARTPRBKDX-UHFFFAOYSA-N
XLogP1.59
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-2,2-dimethyl-N-(2-methyl-2-pyridin-3-ylpropyl)propanamide
CID 115154800
(2-methyl-2-pyridin-3-ylpropyl)urea
CID 115168843
4-amino-2,2-dimethyl-N-(2-methyl-2-pyridin-3-ylpropyl)butanamide
CID 115157165
4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid
CID 115163778
N-(2-methyl-2-pyridin-3-ylpropyl)-3-oxobutanamide
CID 115176671
4-amino-N-(2-methyl-2-pyridin-3-ylpropyl)butanamide
CID 115155544
N-(2-methyl-2-pyridin-3-ylpropyl)-3-sulfanylpropanamide
CID 115168144
2-methyl-4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid
CID 115165229
2-cyano-N-(2-methyl-2-pyridin-3-ylpropyl)acetamide
CID 115173451
2-(hydroxymethyl)-N-(2-methyl-2-pyridin-3-ylpropyl)butanamide
CID 115186797
4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid
CID 115218841
2-methyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]propanoic acid
CID 115219667

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]-3-oxopropanoic acid (CID 115164093) is 2,2-dimethyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)NCC(C)(C)c1cccnc1.
What is the InChIKey of 2,2-dimethyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]-3-oxopropanoic acid?
The InChIKey is BQOGUARTPRBKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-13(2,10-6-5-7-15-8-10)9-16-11(17)14(3,4)12(18)19/h5-8H,9H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2,2-dimethyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]-3-oxopropanoic acid?
2,2-dimethyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]-3-oxopropanoic acid has a molecular weight of 264.32 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 2,2-dimethyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 115164093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).