4-[[2-(cyclohexen-1-yl)-2-methylpropyl]carbamoylamino]butanoic acid

C15H26N2O3 — CID 122010471

IUPAC4-[[2-(cyclohexen-1-yl)-2-methylpropyl]carbamoylamino]butanoic acid
SMILESCC(C)(CNC(=O)NCCCC(=O)O)C1=CCCCC1
InChIInChI=1S/C15H26N2O3/c1-15(2,12-7-4-3-5-8-12)11-17-14(20)16-10-6-9-13(18)19/h7H,3-6,8-11H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyMYZZIKQOWYQJQA-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.68
Rot. Bonds7

About 4-[[2-(cyclohexen-1-yl)-2-methylpropyl]carbamoylamino]butanoic acid

4-[[2-(cyclohexen-1-yl)-2-methylpropyl]carbamoylamino]butanoic acid (PubChem CID 122010471) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 4-[[2-(cyclohexen-1-yl)-2-methylpropyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(cyclohexen-1-yl)-2-methylpropyl]carbamoylamino]butanoic acid
PubChem CID122010471
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name4-[[2-(cyclohexen-1-yl)-2-methylpropyl]carbamoylamino]butanoic acid
SMILESCC(C)(CNC(=O)NCCCC(=O)O)C1=CCCCC1
InChIInChI=1S/C15H26N2O3/c1-15(2,12-7-4-3-5-8-12)11-17-14(20)16-10-6-9-13(18)19/h7H,3-6,8-11H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyMYZZIKQOWYQJQA-UHFFFAOYSA-N
XLogP2.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclopenten-1-yl)-2-methylpropyl]-2,2,2-trifluoroacetamide
CID 131052609
3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 107856010
1-[2-(cyclohexen-1-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111470962
4-[[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid
CID 122010326
4-[2-(cyclohexen-1-yl)ethylamino]butanoic acid
CID 62324339
6-[[2-(cyclohexen-1-yl)acetyl]amino]hexanoic acid
CID 63565537
4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
CID 106294940
methyl 5-[2-(cyclohexen-1-yl)ethylcarbamoylamino]pentanoate
CID 60591326
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486
3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 106178507
3-[1-(cyclohexen-1-yl)ethylcarbamoylamino]propanoic acid
CID 131916982
5-[2-(cyclohexen-1-yl)ethylamino]-5-oxopentanoic acid
CID 2932918

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclohexen-1-yl)-2-methylpropyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[2-(cyclohexen-1-yl)-2-methylpropyl]carbamoylamino]butanoic acid (CID 122010471) is 4-[[2-(cyclohexen-1-yl)-2-methylpropyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(cyclohexen-1-yl)-2-methylpropyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[2-(cyclohexen-1-yl)-2-methylpropyl]carbamoylamino]butanoic acid is CC(C)(CNC(=O)NCCCC(=O)O)C1=CCCCC1.
What is the InChIKey of 4-[[2-(cyclohexen-1-yl)-2-methylpropyl]carbamoylamino]butanoic acid?
The InChIKey is MYZZIKQOWYQJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-15(2,12-7-4-3-5-8-12)11-17-14(20)16-10-6-9-13(18)19/h7H,3-6,8-11H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[[2-(cyclohexen-1-yl)-2-methylpropyl]carbamoylamino]butanoic acid?
4-[[2-(cyclohexen-1-yl)-2-methylpropyl]carbamoylamino]butanoic acid has a molecular weight of 282.38 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclohexen-1-yl)-2-methylpropyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122010471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).