2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxobutanoic acid

C13H23NO3 — CID 103496162

IUPAC2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxobutanoic acid
SMILESCC1CCCCC1NC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C13H23NO3/c1-8-6-4-5-7-11(8)14-12(15)9(2)10(3)13(16)17/h8-11H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyNKJLUJRHMSSJHB-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.04
Rot. Bonds4

About 2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxobutanoic acid

2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxobutanoic acid (PubChem CID 103496162) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxobutanoic acid
PubChem CID103496162
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxobutanoic acid
SMILESCC1CCCCC1NC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C13H23NO3/c1-8-6-4-5-7-11(8)14-12(15)9(2)10(3)13(16)17/h8-11H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyNKJLUJRHMSSJHB-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,3-dimethylcyclohexyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496143
2-bromo-3-methyl-N-(2-methylcyclohexyl)butanamide
CID 24704184
3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide
CID 107031478
3-amino-2-methyl-N-(2-methylcyclohexyl)-3-phenylpropanamide;hydrochloride
CID 119676490
(2S)-3-methyl-2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]butanoic acid
CID 942050
1-N,3-N,5-N-tris(2-methylcyclohexyl)pentane-1,3,5-tricarboxamide
CID 139666026
3-(ethylamino)-2-methyl-N-(2-methylcyclohexyl)propanamide
CID 62853775
1-(2-methylcycloheptyl)-3-propan-2-ylurea
CID 115660988
N-[(1S,2R)-2-methylcyclohexyl]-2,2-diphenylacetamide
CID 7909419
4-amino-5-[(2-methylcyclohexyl)amino]-5-oxopentanoic acid
CID 64895983
(2-methylcyclohexyl)urea
CID 3345444
2-[methyl-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]propanoic acid
CID 62637591

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxobutanoic acid (CID 103496162) is 2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxobutanoic acid is CC1CCCCC1NC(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxobutanoic acid?
The InChIKey is NKJLUJRHMSSJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-8-6-4-5-7-11(8)14-12(15)9(2)10(3)13(16)17/h8-11H,4-7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxobutanoic acid?
2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxobutanoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 103496162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).