3-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]-methylamino]-2-methylpropanoic acid

C16H28N2O4 — CID 119228476

IUPAC3-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C1CCCN(C(=O)C(C)(C)C)C1)C(=O)O
InChIInChI=1S/C16H28N2O4/c1-11(14(20)21)9-17(5)13(19)12-7-6-8-18(10-12)15(22)16(2,3)4/h11-12H,6-10H2,1-5H3,(H,20,21)
InChIKeyXOHSZTXKYAYTGV-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.45
Rot. Bonds4

About 3-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]-methylamino]-2-methylpropanoic acid

3-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]-methylamino]-2-methylpropanoic acid (PubChem CID 119228476) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]-methylamino]-2-methylpropanoic acid
PubChem CID119228476
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name3-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C1CCCN(C(=O)C(C)(C)C)C1)C(=O)O
InChIInChI=1S/C16H28N2O4/c1-11(14(20)21)9-17(5)13(19)12-7-6-8-18(10-12)15(22)16(2,3)4/h11-12H,6-10H2,1-5H3,(H,20,21)
InChIKeyXOHSZTXKYAYTGV-UHFFFAOYSA-N
XLogP1.45
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[methyl-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]propanoic acid
CID 119228849
N-(3-amino-4-methylpentyl)-1-(2,2-dimethylpropanoyl)-N-methylpiperidine-3-carboxamide;hydrochloride
CID 119661450
N-(2-hydroxypropyl)-N-methyl-1-(2-methylpropanoyl)piperidine-3-carboxamide
CID 62334774
1-(2,2-dimethylpropanoyl)-N,N-bis(prop-2-enyl)piperidine-3-carboxamide
CID 47998464
2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]-propylamino]acetic acid
CID 119205313
3-[(3-fluorocyclohexanecarbonyl)-methylamino]-2-methylpropanoic acid
CID 122126147
2,2-dimethyl-1-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 94857668
2-[methyl-[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]acetic acid
CID 119172432
(3S)-1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119137245
1-(2,2-dimethylpropanoyl)-N-methyl-N-pyrrolidin-3-ylpiperidine-3-carboxamide
CID 119554865
2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid
CID 120703197
1-(2,2-dimethylpropanoyl)-N-methyl-N-pyrrolidin-3-ylpiperidine-3-carboxamide;hydrochloride
CID 119554864

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]-methylamino]-2-methylpropanoic acid (CID 119228476) is 3-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)C1CCCN(C(=O)C(C)(C)C)C1)C(=O)O.
What is the InChIKey of 3-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is XOHSZTXKYAYTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-11(14(20)21)9-17(5)13(19)12-7-6-8-18(10-12)15(22)16(2,3)4/h11-12H,6-10H2,1-5H3,(H,20,21).
What are the key properties of 3-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]-methylamino]-2-methylpropanoic acid?
3-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 312.41 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119228476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).