2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid

C16H29NO3 — CID 107175829

IUPAC2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)C1CCCCC1(C)C)C(=O)O
InChIInChI=1S/C16H29NO3/c1-5-16(6-2,14(19)20)11-17-13(18)12-9-7-8-10-15(12,3)4/h12H,5-11H2,1-4H3,(H,17,18)(H,19,20)
InChIKeySNSZODWAIAKDLD-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.21
Rot. Bonds6

About 2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid

2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid (PubChem CID 107175829) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid
PubChem CID107175829
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)C1CCCCC1(C)C)C(=O)O
InChIInChI=1S/C16H29NO3/c1-5-16(6-2,14(19)20)11-17-13(18)12-9-7-8-10-15(12,3)4/h12H,5-11H2,1-4H3,(H,17,18)(H,19,20)
InChIKeySNSZODWAIAKDLD-UHFFFAOYSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-amino-2-ethylbutyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 107181003
N-(2-cyano-2-methylpropyl)-2,2-dimethylcyclohexane-1-carboxamide
CID 107178617
N-(4-amino-2,2-dimethylbutyl)-2,2-dimethylcyclohexane-1-carboxamide
CID 114148900
2,2-dimethyl-N-(2-oxopropyl)cyclohexane-1-carboxamide
CID 107178834
N-(5-hydroxy-2,2-dimethylpentyl)-2,2-dimethylcyclohexane-1-carboxamide
CID 107299247
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide
CID 107299242
N-(2,3-dihydroxy-2-methylpropyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 107180415
2-[(cyclohept-4-ene-1-carbonylamino)methyl]-2-ethylbutanoic acid
CID 138030502
N-hydroxy-2,2-dimethylcyclohexane-1-carboxamide
CID 87324456
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide
CID 114008358
N-[[1-(aminomethyl)cyclopropyl]methyl]-2,2-dimethylcyclohexane-1-carboxamide
CID 107184694
N-[[1-(chloromethyl)cyclopentyl]methyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107184226

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid (CID 107175829) is 2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)C1CCCCC1(C)C)C(=O)O.
What is the InChIKey of 2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid?
The InChIKey is SNSZODWAIAKDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-5-16(6-2,14(19)20)11-17-13(18)12-9-7-8-10-15(12,3)4/h12H,5-11H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid?
2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid has a molecular weight of 283.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 107175829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).