4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid

C13H24N2O4 — CID 104968130

IUPAC4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C13H24N2O4/c1-9-5-4-6-10(2)15(9)12(18)14-8-13(3,19)7-11(16)17/h9-10,19H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t9-,10+,13?
InChIKeyZQIMCGSBDPIJKS-HWYHXSKPSA-N
MW272.34 g/mol
LogP1.18
Rot. Bonds4

About 4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid

4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 104968130) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID104968130
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C13H24N2O4/c1-9-5-4-6-10(2)15(9)12(18)14-8-13(3,19)7-11(16)17/h9-10,19H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t9-,10+,13?
InChIKeyZQIMCGSBDPIJKS-HWYHXSKPSA-N
XLogP1.18
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid with MolForge

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Related Compounds

3-Hydroxy-3-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 66002031
3-Hydroxy-3-methyl-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 66003234
3-Hydroxy-3-methyl-4-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 66003235
4-[[Butyl(methyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66000804
4-(Cycloheptylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66000808
3-Hydroxy-3-methyl-4-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 66000817
4-[(2-Aminocyclohexyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66000819
3-Hydroxy-3-methyl-4-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 66000824
4-[(4-Ethyl-4-methylpiperidine-1-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66000852
3-Hydroxy-3-methyl-4-(propan-2-ylcarbamoylamino)butanoic acid
CID 66000956
3-Hydroxy-3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid
CID 66000999
3-Hydroxy-3-methyl-4-(piperidine-1-carbonylamino)butanoic acid
CID 66001001

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid (CID 104968130) is 4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid is C[C@@H]1CCC[C@H](C)N1C(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is ZQIMCGSBDPIJKS-HWYHXSKPSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-9-5-4-6-10(2)15(9)12(18)14-8-13(3,19)7-11(16)17/h9-10,19H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t9-,10+,13?.
What are the key properties of 4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid?
4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 104968130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).