3-[cycloheptyl(hexyl)amino]-2-methylpropanoic acid

C17H33NO2 — CID 82328405

IUPAC3-[cycloheptyl(hexyl)amino]-2-methylpropanoic acid
SMILESCCCCCCN(CC(C)C(=O)O)C1CCCCCC1
InChIInChI=1S/C17H33NO2/c1-3-4-5-10-13-18(14-15(2)17(19)20)16-11-8-6-7-9-12-16/h15-16H,3-14H2,1-2H3,(H,19,20)
InChIKeyXEJSKPREHXMFHC-UHFFFAOYSA-N
MW283.46 g/mol
LogP4.31
Rot. Bonds9

About 3-[cycloheptyl(hexyl)amino]-2-methylpropanoic acid

3-[cycloheptyl(hexyl)amino]-2-methylpropanoic acid (PubChem CID 82328405) has the molecular formula C17H33NO2 and a molecular weight of 283.46 g/mol. Its IUPAC name is 3-[cycloheptyl(hexyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[cycloheptyl(hexyl)amino]-2-methylpropanoic acid
PubChem CID82328405
Molecular FormulaC17H33NO2
Molecular Weight283.46 g/mol
Exact Mass283.25
IUPAC Name3-[cycloheptyl(hexyl)amino]-2-methylpropanoic acid
SMILESCCCCCCN(CC(C)C(=O)O)C1CCCCCC1
InChIInChI=1S/C17H33NO2/c1-3-4-5-10-13-18(14-15(2)17(19)20)16-11-8-6-7-9-12-16/h15-16H,3-14H2,1-2H3,(H,19,20)
InChIKeyXEJSKPREHXMFHC-UHFFFAOYSA-N
XLogP4.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-carboxypropyl(cycloheptyl)amino]-2-methylpropanoic acid
CID 82330624
3-[cycloheptyl(2-hydroxyethyl)amino]-2-methylpropanoic acid
CID 82329620
3-[2-carboxyethyl(cyclohexyl)amino]-2-methylpropanoic acid
CID 82329250
3-[cycloheptyl(heptyl)amino]propanoic acid
CID 82328773
2-[cyclopentyl(nonyl)amino]acetic acid
CID 60835084
3-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811
2-[cyclopentyl(octyl)amino]ethanol
CID 62015443
N-[(3E)-3-ethylidenenonyl]-N-(2-methyl-3-methylidenenonyl)cyclohexanamine
CID 71605821
3-[cyclopentyl(2-morpholin-4-ylethyl)amino]-2-methylpropanoic acid
CID 82330480
N'-cyclohexyl-N'-hexylethane-1,2-diamine
CID 63760462
N'-cyclohexyl-N'-heptylpropane-1,3-diamine
CID 43137640
3-[butanoyl(cyclopentyl)amino]-2-methylpropanoic acid
CID 82323439

Frequently Asked Questions

What is the IUPAC name of 3-[cycloheptyl(hexyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[cycloheptyl(hexyl)amino]-2-methylpropanoic acid (CID 82328405) is 3-[cycloheptyl(hexyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[cycloheptyl(hexyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[cycloheptyl(hexyl)amino]-2-methylpropanoic acid is CCCCCCN(CC(C)C(=O)O)C1CCCCCC1.
What is the InChIKey of 3-[cycloheptyl(hexyl)amino]-2-methylpropanoic acid?
The InChIKey is XEJSKPREHXMFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2/c1-3-4-5-10-13-18(14-15(2)17(19)20)16-11-8-6-7-9-12-16/h15-16H,3-14H2,1-2H3,(H,19,20).
What are the key properties of 3-[cycloheptyl(hexyl)amino]-2-methylpropanoic acid?
3-[cycloheptyl(hexyl)amino]-2-methylpropanoic acid has a molecular weight of 283.46 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cycloheptyl(hexyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82328405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).