2,2,3-trimethyl-4-[3-(methylamino)propanoylamino]cyclohexane-1-carboxylic acid

C14H26N2O3 — CID 102629383

IUPAC2,2,3-trimethyl-4-[3-(methylamino)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCNCCC(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C14H26N2O3/c1-9-11(16-12(17)7-8-15-4)6-5-10(13(18)19)14(9,2)3/h9-11,15H,5-8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyJSVMXSHLJNGSGM-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.24
Rot. Bonds5

About 2,2,3-trimethyl-4-[3-(methylamino)propanoylamino]cyclohexane-1-carboxylic acid

2,2,3-trimethyl-4-[3-(methylamino)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 102629383) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2,2,3-trimethyl-4-[3-(methylamino)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-4-[3-(methylamino)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID102629383
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name2,2,3-trimethyl-4-[3-(methylamino)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCNCCC(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C14H26N2O3/c1-9-11(16-12(17)7-8-15-4)6-5-10(13(18)19)14(9,2)3/h9-11,15H,5-8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyJSVMXSHLJNGSGM-UHFFFAOYSA-N
XLogP1.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-aminopentanoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102629437
2,2,3-trimethyl-4-(pent-4-ynoylamino)cyclohexane-1-carboxylic acid
CID 114028561
2,2,3-trimethyl-4-(propylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 102627697
4-[2-(dimethylamino)ethylcarbamoylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102629687
2,2,3-trimethyl-4-(2-methylpropanoylamino)cyclohexane-1-carboxylic acid
CID 102627481
4-[[(2R)-2-amino-4-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102629379
4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 107987004
2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid
CID 102627518
2,2,3-trimethyl-4-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 102627689
2,2,3-trimethyl-4-[(2-methylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 102630450
4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630911
4-(cyclobutylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631049

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-4-[3-(methylamino)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2,2,3-trimethyl-4-[3-(methylamino)propanoylamino]cyclohexane-1-carboxylic acid (CID 102629383) is 2,2,3-trimethyl-4-[3-(methylamino)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,2,3-trimethyl-4-[3-(methylamino)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,2,3-trimethyl-4-[3-(methylamino)propanoylamino]cyclohexane-1-carboxylic acid is CNCCC(=O)NC1CCC(C(=O)O)C(C)(C)C1C.
What is the InChIKey of 2,2,3-trimethyl-4-[3-(methylamino)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is JSVMXSHLJNGSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-9-11(16-12(17)7-8-15-4)6-5-10(13(18)19)14(9,2)3/h9-11,15H,5-8H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2,2,3-trimethyl-4-[3-(methylamino)propanoylamino]cyclohexane-1-carboxylic acid?
2,2,3-trimethyl-4-[3-(methylamino)propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 270.37 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-4-[3-(methylamino)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 102629383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).