2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid

C13H24N2O3 — CID 4976371

IUPAC2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCC1CC(C)CN(C(=O)NC(C(=O)O)C(C)C)C1
InChIInChI=1S/C13H24N2O3/c1-8(2)11(12(16)17)14-13(18)15-6-9(3)5-10(4)7-15/h8-11H,5-7H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyKITHIOFGJSSJFM-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.78
Rot. Bonds3

About 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid

2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 4976371) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
PubChem CID4976371
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCC1CC(C)CN(C(=O)NC(C(=O)O)C(C)C)C1
InChIInChI=1S/C13H24N2O3/c1-8(2)11(12(16)17)14-13(18)15-6-9(3)5-10(4)7-15/h8-11H,5-7H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyKITHIOFGJSSJFM-UHFFFAOYSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 79180632
(2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 79009778
(2S)-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 104940992
(2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid
CID 79010449
(2R)-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 81474894
(3R,5S)-N-[(2R)-butan-2-yl]-3,5-dimethylpiperidine-1-carboxamide
CID 29057369
3-hydroxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 61226028
5-methyl-1-(3-methylbutan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122121872
(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 64597217
(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 79010038
(3R,5S)-3-hydroxy-5-methyl-N-propan-2-ylpiperidine-1-carboxamide
CID 130900909
(2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 106670572

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid (CID 4976371) is 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid is CC1CC(C)CN(C(=O)NC(C(=O)O)C(C)C)C1.
What is the InChIKey of 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is KITHIOFGJSSJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-8(2)11(12(16)17)14-13(18)15-6-9(3)5-10(4)7-15/h8-11H,5-7H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 4976371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).