3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid

C14H24N2O3 — CID 107856010

IUPAC3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)NCCC1=CCCCC1
InChIInChI=1S/C14H24N2O3/c1-14(2,10-12(17)18)16-13(19)15-9-8-11-6-4-3-5-7-11/h6H,3-5,7-10H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeySJPISHQEJKWNHK-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.43
Rot. Bonds6

About 3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid

3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 107856010) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid
PubChem CID107856010
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)NCCC1=CCCCC1
InChIInChI=1S/C14H24N2O3/c1-14(2,10-12(17)18)16-13(19)15-9-8-11-6-4-3-5-7-11/h6H,3-5,7-10H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeySJPISHQEJKWNHK-UHFFFAOYSA-N
XLogP2.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.43
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

3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 106178507
2-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-2-methylbutanoic acid
CID 106178401
N'-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 2914644
1-[2-(cyclohexen-1-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111470962
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methylbutyl)urea
CID 110299684
5-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-methylpentanoic acid
CID 107856038
2-[tert-butyl-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid
CID 79262989
3-amino-N-[2-(cyclohexen-1-yl)ethyl]-2,2,3-trimethylbutanamide
CID 65264692
1-[2-(cyclohexen-1-yl)ethyl]-3-(5-methoxypentyl)urea
CID 122160040
5-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-2-methylpentanoic acid
CID 106178518
methyl 5-[2-(cyclohexen-1-yl)ethylcarbamoylamino]pentanoate
CID 60591326
5-[2-(cyclohexen-1-yl)ethylamino]-5-oxopentanoic acid
CID 2932918

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid (CID 107856010) is 3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)NCCC1=CCCCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is SJPISHQEJKWNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-14(2,10-12(17)18)16-13(19)15-9-8-11-6-4-3-5-7-11/h6H,3-5,7-10H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid?
3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 268.36 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 107856010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).