3-(2-cyclohexylethylamino)-2-(methylamino)-3-oxopropanoic acid

C12H22N2O3 — CID 115189528

IUPAC3-(2-cyclohexylethylamino)-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)NCCC1CCCCC1
InChIInChI=1S/C12H22N2O3/c1-13-10(12(16)17)11(15)14-8-7-9-5-3-2-4-6-9/h9-10,13H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyMNDGWCGCWUIPND-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.75
Rot. Bonds6

About 3-(2-cyclohexylethylamino)-2-(methylamino)-3-oxopropanoic acid

3-(2-cyclohexylethylamino)-2-(methylamino)-3-oxopropanoic acid (PubChem CID 115189528) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-(2-cyclohexylethylamino)-2-(methylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-cyclohexylethylamino)-2-(methylamino)-3-oxopropanoic acid
PubChem CID115189528
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-(2-cyclohexylethylamino)-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)NCCC1CCCCC1
InChIInChI=1S/C12H22N2O3/c1-13-10(12(16)17)11(15)14-8-7-9-5-3-2-4-6-9/h9-10,13H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyMNDGWCGCWUIPND-UHFFFAOYSA-N
XLogP0.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(cyclohexylmethylamino)-2-(methylamino)-3-oxopropanoic acid
CID 115189452
2-(2-cyclohexylethylcarbamoyl)-3-methylbutanoic acid
CID 115186283
(2S)-2-amino-N-(2-cyclohexylethyl)-3-hydroxypropanamide
CID 70364930
N-(2-cyclohexylethyl)-2-methyl-3-(methylamino)propanamide
CID 79195699
(2R)-2-amino-N-(2-cyclooctylethyl)-3-hydroxypropanamide;hydrochloride
CID 154912241
2-amino-N-(2-cyclopentylethyl)-3-hydroxypropanamide
CID 115180115
(2S)-2-amino-N-(2-cyclobutylethyl)propanamide
CID 103797223
(2R)-2-amino-N-(2-cyclohexylethyl)-3-methylbutanamide
CID 79012516
N-(2-cyclopentylethyl)-2-methoxypropanamide
CID 115588216
N-(2-cyclobutylethyl)-2,2-difluoroacetamide
CID 103516050
(2R)-2-(2-cyclohexylethylamino)-3-hydroxypropanoic acid
CID 150887709
(2R)-2-(2-cyclopentylethylcarbamoylamino)-3-hydroxypropanoic acid
CID 80757095

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethylamino)-2-(methylamino)-3-oxopropanoic acid?
The IUPAC name of 3-(2-cyclohexylethylamino)-2-(methylamino)-3-oxopropanoic acid (CID 115189528) is 3-(2-cyclohexylethylamino)-2-(methylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-cyclohexylethylamino)-2-(methylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-cyclohexylethylamino)-2-(methylamino)-3-oxopropanoic acid is CNC(C(=O)O)C(=O)NCCC1CCCCC1.
What is the InChIKey of 3-(2-cyclohexylethylamino)-2-(methylamino)-3-oxopropanoic acid?
The InChIKey is MNDGWCGCWUIPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-13-10(12(16)17)11(15)14-8-7-9-5-3-2-4-6-9/h9-10,13H,2-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(2-cyclohexylethylamino)-2-(methylamino)-3-oxopropanoic acid?
3-(2-cyclohexylethylamino)-2-(methylamino)-3-oxopropanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethylamino)-2-(methylamino)-3-oxopropanoic acid is sourced from PubChem (CID 115189528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).