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

C11H20N2O3 — CID 115189452

IUPAC3-(cyclohexylmethylamino)-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)NCC1CCCCC1
InChIInChI=1S/C11H20N2O3/c1-12-9(11(15)16)10(14)13-7-8-5-3-2-4-6-8/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyURUQXRMHUWVLGH-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.36
Rot. Bonds5

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

3-(cyclohexylmethylamino)-2-(methylamino)-3-oxopropanoic acid (PubChem CID 115189452) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-(cyclohexylmethylamino)-2-(methylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(cyclohexylmethylamino)-2-(methylamino)-3-oxopropanoic acid
PubChem CID115189452
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3-(cyclohexylmethylamino)-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)NCC1CCCCC1
InChIInChI=1S/C11H20N2O3/c1-12-9(11(15)16)10(14)13-7-8-5-3-2-4-6-8/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyURUQXRMHUWVLGH-UHFFFAOYSA-N
XLogP0.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(cyclohexylmethylamino)-2-(methylamino)-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-cyclohexylethylamino)-2-(methylamino)-3-oxopropanoic acid
CID 115189528
2-amino-N-(cyclohexylmethyl)propanamide
CID 43215382
2-amino-N-(cyclooctylmethyl)propanamide;hydrochloride
CID 119299452
N-(cyclopentylmethyl)-2-methylpropanamide
CID 58333395
N-(cyclopentylmethyl)-2-methylpropanamide;ethane
CID 176960669
3-(cyclohexylmethylamino)-2-(methylamino)propanoic acid
CID 115256149
N-(cyclohexylmethyl)-3-methyl-2-(methylaminomethyl)butanamide
CID 115187727
2-[3-(cyclopentylmethylamino)-2-methyl-3-oxopropyl]-4-methylpentanedioic acid
CID 59928733
N-(cyclobutylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79196076
(2S)-2-amino-N-(cyclooctylmethyl)-3,3-dimethylbutanamide;hydrochloride
CID 119741871
3-amino-N-(cyclohexylmethyl)-2-methoxypropanamide
CID 106111277
(2S)-N-(cyclohexylmethyl)-2-phenoxypropanamide
CID 95900718

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethylamino)-2-(methylamino)-3-oxopropanoic acid?
The IUPAC name of 3-(cyclohexylmethylamino)-2-(methylamino)-3-oxopropanoic acid (CID 115189452) is 3-(cyclohexylmethylamino)-2-(methylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(cyclohexylmethylamino)-2-(methylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-(cyclohexylmethylamino)-2-(methylamino)-3-oxopropanoic acid is CNC(C(=O)O)C(=O)NCC1CCCCC1.
What is the InChIKey of 3-(cyclohexylmethylamino)-2-(methylamino)-3-oxopropanoic acid?
The InChIKey is URUQXRMHUWVLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-12-9(11(15)16)10(14)13-7-8-5-3-2-4-6-8/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(cyclohexylmethylamino)-2-(methylamino)-3-oxopropanoic acid?
3-(cyclohexylmethylamino)-2-(methylamino)-3-oxopropanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethylamino)-2-(methylamino)-3-oxopropanoic acid is sourced from PubChem (CID 115189452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).