3-[2-(cyclohexen-1-yl)ethyl-pentanoylamino]propanoic acid

C16H27NO3 — CID 82323533

IUPAC3-[2-(cyclohexen-1-yl)ethyl-pentanoylamino]propanoic acid
SMILESCCCCC(=O)N(CCC(=O)O)CCC1=CCCCC1
InChIInChI=1S/C16H27NO3/c1-2-3-9-15(18)17(13-11-16(19)20)12-10-14-7-5-4-6-8-14/h7H,2-6,8-13H2,1H3,(H,19,20)
InChIKeyCLRYJLBLMMVHDR-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.37
Rot. Bonds9

About 3-[2-(cyclohexen-1-yl)ethyl-pentanoylamino]propanoic acid

3-[2-(cyclohexen-1-yl)ethyl-pentanoylamino]propanoic acid (PubChem CID 82323533) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl-pentanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl-pentanoylamino]propanoic acid
PubChem CID82323533
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl-pentanoylamino]propanoic acid
SMILESCCCCC(=O)N(CCC(=O)O)CCC1=CCCCC1
InChIInChI=1S/C16H27NO3/c1-2-3-9-15(18)17(13-11-16(19)20)12-10-14-7-5-4-6-8-14/h7H,2-6,8-13H2,1H3,(H,19,20)
InChIKeyCLRYJLBLMMVHDR-UHFFFAOYSA-N
XLogP3.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclohexen-1-yl)ethyl-(2-methylpropanoyl)amino]propanoic acid
CID 82323648
3-[2-(cyclohexen-1-yl)ethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 82325868
3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 82323978
2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-butylacetamide
CID 113159604
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
3-[2-(cyclohexen-1-yl)ethyl-pentylamino]-2-methylpropanoic acid
CID 82328340
1-butylcyclononene
CID 56981158
N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]benzamide
CID 113053040
4-[2-(cyclohexen-1-yl)ethylamino]butanoic acid
CID 62324339
3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid
CID 82326079
N'-[2-(cyclohexen-1-yl)ethyl]-N-heptylbutanediamide
CID 3289082
methyl 3-[[2-(cyclohexen-1-yl)acetyl]-(2-methoxyethyl)amino]propanoate
CID 78959270

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl-pentanoylamino]propanoic acid?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl-pentanoylamino]propanoic acid (CID 82323533) is 3-[2-(cyclohexen-1-yl)ethyl-pentanoylamino]propanoic acid.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl-pentanoylamino]propanoic acid?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl-pentanoylamino]propanoic acid is CCCCC(=O)N(CCC(=O)O)CCC1=CCCCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl-pentanoylamino]propanoic acid?
The InChIKey is CLRYJLBLMMVHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-2-3-9-15(18)17(13-11-16(19)20)12-10-14-7-5-4-6-8-14/h7H,2-6,8-13H2,1H3,(H,19,20).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl-pentanoylamino]propanoic acid?
3-[2-(cyclohexen-1-yl)ethyl-pentanoylamino]propanoic acid has a molecular weight of 281.40 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl-pentanoylamino]propanoic acid is sourced from PubChem (CID 82323533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).