3-[(4-aminocyclohexanecarbonyl)-ethylamino]butanoic acid

C13H24N2O3 — CID 62827130

IUPAC3-[(4-aminocyclohexanecarbonyl)-ethylamino]butanoic acid
SMILESCCN(C(=O)C1CCC(N)CC1)C(C)CC(=O)O
InChIInChI=1S/C13H24N2O3/c1-3-15(9(2)8-12(16)17)13(18)10-4-6-11(14)7-5-10/h9-11H,3-8,14H2,1-2H3,(H,16,17)
InChIKeyMOYWNDWFLZRFBG-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.22
Rot. Bonds5

About 3-[(4-aminocyclohexanecarbonyl)-ethylamino]butanoic acid

3-[(4-aminocyclohexanecarbonyl)-ethylamino]butanoic acid (PubChem CID 62827130) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[(4-aminocyclohexanecarbonyl)-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4-aminocyclohexanecarbonyl)-ethylamino]butanoic acid
PubChem CID62827130
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[(4-aminocyclohexanecarbonyl)-ethylamino]butanoic acid
SMILESCCN(C(=O)C1CCC(N)CC1)C(C)CC(=O)O
InChIInChI=1S/C13H24N2O3/c1-3-15(9(2)8-12(16)17)13(18)10-4-6-11(14)7-5-10/h9-11H,3-8,14H2,1-2H3,(H,16,17)
InChIKeyMOYWNDWFLZRFBG-UHFFFAOYSA-N
XLogP1.22
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(4-aminocyclohexanecarbonyl)-ethylamino]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminocyclohexanecarbonyl)-ethylamino]butanoic acid?
The IUPAC name of 3-[(4-aminocyclohexanecarbonyl)-ethylamino]butanoic acid (CID 62827130) is 3-[(4-aminocyclohexanecarbonyl)-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(4-aminocyclohexanecarbonyl)-ethylamino]butanoic acid?
The canonical SMILES for 3-[(4-aminocyclohexanecarbonyl)-ethylamino]butanoic acid is CCN(C(=O)C1CCC(N)CC1)C(C)CC(=O)O.
What is the InChIKey of 3-[(4-aminocyclohexanecarbonyl)-ethylamino]butanoic acid?
The InChIKey is MOYWNDWFLZRFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-3-15(9(2)8-12(16)17)13(18)10-4-6-11(14)7-5-10/h9-11H,3-8,14H2,1-2H3,(H,16,17).
What are the key properties of 3-[(4-aminocyclohexanecarbonyl)-ethylamino]butanoic acid?
3-[(4-aminocyclohexanecarbonyl)-ethylamino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminocyclohexanecarbonyl)-ethylamino]butanoic acid is sourced from PubChem (CID 62827130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).