3-[1-(cyclohexen-1-yl)ethylcarbamoylamino]propanoic acid

C12H20N2O3 — CID 131916982

IUPAC3-[1-(cyclohexen-1-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCC(=O)O)C1=CCCCC1
InChIInChI=1S/C12H20N2O3/c1-9(10-5-3-2-4-6-10)14-12(17)13-8-7-11(15)16/h5,9H,2-4,6-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyDYDHZJNYUGOMCL-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.65
Rot. Bonds5

About 3-[1-(cyclohexen-1-yl)ethylcarbamoylamino]propanoic acid

3-[1-(cyclohexen-1-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 131916982) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-[1-(cyclohexen-1-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(cyclohexen-1-yl)ethylcarbamoylamino]propanoic acid
PubChem CID131916982
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name3-[1-(cyclohexen-1-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCC(=O)O)C1=CCCCC1
InChIInChI=1S/C12H20N2O3/c1-9(10-5-3-2-4-6-10)14-12(17)13-8-7-11(15)16/h5,9H,2-4,6-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyDYDHZJNYUGOMCL-UHFFFAOYSA-N
XLogP1.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1S)-1-(cyclohexen-1-yl)ethyl]amino]-4-oxobutanoic acid
CID 126444702
3-(cycloocten-1-yl)butanoic acid
CID 154246117
3-(1-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 61198838
3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid
CID 94221926
(2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 107855964
(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid
CID 16682053
3-[1-(cyclohexen-1-yl)ethylamino]-N-cyclohexylpropanamide
CID 50983715
5-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-methylpentanoic acid
CID 107856038
3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid
CID 54967412
1-[1-(cyclohexen-1-yl)ethyl]-3-(1-propyltriazol-4-yl)urea
CID 118788492
1-[1-(cyclohexen-1-yl)ethyl]-3-(1-ethyl-3-methylpyrazol-4-yl)urea
CID 72837183
N'-[1-(cyclohexen-1-yl)ethyl]-N-(4-methylphenyl)propanediamide
CID 56748735

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclohexen-1-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[1-(cyclohexen-1-yl)ethylcarbamoylamino]propanoic acid (CID 131916982) is 3-[1-(cyclohexen-1-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[1-(cyclohexen-1-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[1-(cyclohexen-1-yl)ethylcarbamoylamino]propanoic acid is CC(NC(=O)NCCC(=O)O)C1=CCCCC1.
What is the InChIKey of 3-[1-(cyclohexen-1-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is DYDHZJNYUGOMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-9(10-5-3-2-4-6-10)14-12(17)13-8-7-11(15)16/h5,9H,2-4,6-8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[1-(cyclohexen-1-yl)ethylcarbamoylamino]propanoic acid?
3-[1-(cyclohexen-1-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 240.30 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclohexen-1-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 131916982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).