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

C20H28N2O4 — CID 119199011

IUPAC2-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C1CCCN(C(=O)c2cc(C)cc(C)c2)C1)C(=O)O
InChIInChI=1S/C20H28N2O4/c1-5-20(4,19(25)26)21-17(23)15-7-6-8-22(12-15)18(24)16-10-13(2)9-14(3)11-16/h9-11,15H,5-8,12H2,1-4H3,(H,21,23)(H,25,26)
InChIKeyLUCWDILBESPHSF-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.53
Rot. Bonds5

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

2-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]-2-methylbutanoic acid (PubChem CID 119199011) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]-2-methylbutanoic acid
PubChem CID119199011
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name2-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C1CCCN(C(=O)c2cc(C)cc(C)c2)C1)C(=O)O
InChIInChI=1S/C20H28N2O4/c1-5-20(4,19(25)26)21-17(23)15-7-6-8-22(12-15)18(24)16-10-13(2)9-14(3)11-16/h9-11,15H,5-8,12H2,1-4H3,(H,21,23)(H,25,26)
InChIKeyLUCWDILBESPHSF-UHFFFAOYSA-N
XLogP2.53
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-carbamoylpiperidine-3-carbonyl)amino]-2-methylbutanoic acid
CID 79792508
(3R)-N-butyl-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94010550
1-(3,5-dimethylbenzoyl)-N-(3-methylbutan-2-yl)piperidine-3-carboxamide
CID 46488810
(3R)-N-cyclooctyl-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94082784
methyl 2-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]-3,3-dimethylbutanoate
CID 71875373
1-(3,5-dimethylbenzoyl)-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 119500647
1-(3,5-dimethylbenzoyl)-N-[2-(methylamino)propyl]piperidine-3-carboxamide
CID 120829554
1-(3,5-dimethylbenzoyl)-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 46489523
(2S)-2-[[(3S)-1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid
CID 97324282
1-(3,5-dimethylbenzoyl)-N-[3-(methylamino)propyl]piperidine-3-carboxamide
CID 119430235
N-(2-amino-1-cyclohexylethyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119589481
(3S)-N-(4-acetamidophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94082860

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]-2-methylbutanoic acid (CID 119199011) is 2-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)C1CCCN(C(=O)c2cc(C)cc(C)c2)C1)C(=O)O.
What is the InChIKey of 2-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]-2-methylbutanoic acid?
The InChIKey is LUCWDILBESPHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-5-20(4,19(25)26)21-17(23)15-7-6-8-22(12-15)18(24)16-10-13(2)9-14(3)11-16/h9-11,15H,5-8,12H2,1-4H3,(H,21,23)(H,25,26).
What are the key properties of 2-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]-2-methylbutanoic acid?
2-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]-2-methylbutanoic acid has a molecular weight of 360.45 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 119199011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).