3-[(3-aminocyclohexanecarbonyl)-methylamino]propanoic acid

C11H20N2O3 — CID 63046966

IUPAC3-[(3-aminocyclohexanecarbonyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C1CCCC(N)C1
InChIInChI=1S/C11H20N2O3/c1-13(6-5-10(14)15)11(16)8-3-2-4-9(12)7-8/h8-9H,2-7,12H2,1H3,(H,14,15)
InChIKeyBUJGHBFKGOKHBB-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.44
Rot. Bonds4

About 3-[(3-aminocyclohexanecarbonyl)-methylamino]propanoic acid

3-[(3-aminocyclohexanecarbonyl)-methylamino]propanoic acid (PubChem CID 63046966) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-[(3-aminocyclohexanecarbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-aminocyclohexanecarbonyl)-methylamino]propanoic acid
PubChem CID63046966
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3-[(3-aminocyclohexanecarbonyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C1CCCC(N)C1
InChIInChI=1S/C11H20N2O3/c1-13(6-5-10(14)15)11(16)8-3-2-4-9(12)7-8/h8-9H,2-7,12H2,1H3,(H,14,15)
InChIKeyBUJGHBFKGOKHBB-UHFFFAOYSA-N
XLogP0.44
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-methyl-N-propylcyclohexane-1-carboxamide
CID 62778074
3-[(3-fluorocyclohexanecarbonyl)-methylamino]propanoic acid
CID 122126118
4-[(3-aminocyclopentanecarbonyl)-methylamino]butanoic acid
CID 66009609
3-amino-N-(2-cyanoethyl)-N-methylcyclohexane-1-carboxamide
CID 63041805
3-amino-N-methyl-N-[2-(methylamino)-2-oxoethyl]cyclohexane-1-carboxamide
CID 62775426
3-amino-N-methyl-N-[2-(oxan-4-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119798090
3-(N-(3-aminocyclohexanecarbonyl)anilino)propanoic acid
CID 63046094
3-[methyl-(1-methylpiperidine-3-carbonyl)amino]propanoic acid
CID 110837310
3-amino-N-methyl-N-propylcyclopentane-1-carboxamide
CID 66031475
3-amino-N-methyl-N-(4-phenylbutyl)cyclohexane-1-carboxamide;hydrochloride
CID 119733701
3-amino-N-methyl-N-(3-phenoxypropyl)cyclohexane-1-carboxamide;hydrochloride
CID 119731934
3-amino-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]cyclohexane-1-carboxamide
CID 113267257

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminocyclohexanecarbonyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(3-aminocyclohexanecarbonyl)-methylamino]propanoic acid (CID 63046966) is 3-[(3-aminocyclohexanecarbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-aminocyclohexanecarbonyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(3-aminocyclohexanecarbonyl)-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)C1CCCC(N)C1.
What is the InChIKey of 3-[(3-aminocyclohexanecarbonyl)-methylamino]propanoic acid?
The InChIKey is BUJGHBFKGOKHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-13(6-5-10(14)15)11(16)8-3-2-4-9(12)7-8/h8-9H,2-7,12H2,1H3,(H,14,15).
What are the key properties of 3-[(3-aminocyclohexanecarbonyl)-methylamino]propanoic acid?
3-[(3-aminocyclohexanecarbonyl)-methylamino]propanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminocyclohexanecarbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 63046966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).