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

C15H25NO3 — CID 82323648

IUPAC3-[2-(cyclohexen-1-yl)ethyl-(2-methylpropanoyl)amino]propanoic acid
SMILESCC(C)C(=O)N(CCC(=O)O)CCC1=CCCCC1
InChIInChI=1S/C15H25NO3/c1-12(2)15(19)16(11-9-14(17)18)10-8-13-6-4-3-5-7-13/h6,12H,3-5,7-11H2,1-2H3,(H,17,18)
InChIKeyILBCJTKJEYOVAT-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.84
Rot. Bonds7

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

3-[2-(cyclohexen-1-yl)ethyl-(2-methylpropanoyl)amino]propanoic acid (PubChem CID 82323648) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl-(2-methylpropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl-(2-methylpropanoyl)amino]propanoic acid
PubChem CID82323648
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl-(2-methylpropanoyl)amino]propanoic acid
SMILESCC(C)C(=O)N(CCC(=O)O)CCC1=CCCCC1
InChIInChI=1S/C15H25NO3/c1-12(2)15(19)16(11-9-14(17)18)10-8-13-6-4-3-5-7-13/h6,12H,3-5,7-11H2,1-2H3,(H,17,18)
InChIKeyILBCJTKJEYOVAT-UHFFFAOYSA-N
XLogP2.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.84
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-pentanoylamino]propanoic acid
CID 82323533
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
3-[2-(cyclohexen-1-yl)ethyl-propylamino]-2-methylpropanoic acid
CID 82328145
3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(2,6-dichlorophenyl)propanamide
CID 113116856
N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]benzamide
CID 113053040
3-[2-(cyclohexen-1-yl)ethyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid
CID 82330297
4-[2-(cyclohexen-1-yl)ethylamino]butanoic acid
CID 62324339
3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 113116736
5-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-methylpentanoic acid
CID 107856038
3-[[2-(cyclohexen-1-yl)acetyl]-cyclopropylamino]propanoic acid
CID 63564407
4-amino-5-[2-(cyclohexen-1-yl)ethylamino]-5-oxopentanoic acid
CID 64896000

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl-(2-methylpropanoyl)amino]propanoic acid?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl-(2-methylpropanoyl)amino]propanoic acid (CID 82323648) is 3-[2-(cyclohexen-1-yl)ethyl-(2-methylpropanoyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl-(2-methylpropanoyl)amino]propanoic acid?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl-(2-methylpropanoyl)amino]propanoic acid is CC(C)C(=O)N(CCC(=O)O)CCC1=CCCCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl-(2-methylpropanoyl)amino]propanoic acid?
The InChIKey is ILBCJTKJEYOVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-12(2)15(19)16(11-9-14(17)18)10-8-13-6-4-3-5-7-13/h6,12H,3-5,7-11H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl-(2-methylpropanoyl)amino]propanoic acid?
3-[2-(cyclohexen-1-yl)ethyl-(2-methylpropanoyl)amino]propanoic acid has a molecular weight of 267.37 g/mol, XLogP of 2.84, 7 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-(2-methylpropanoyl)amino]propanoic acid is sourced from PubChem (CID 82323648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).