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

C15H26N2O3 — CID 4654005

IUPAC2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)NCCC1=CCCCC1)C(=O)O
InChIInChI=1S/C15H26N2O3/c1-3-11(2)13(14(18)19)17-15(20)16-10-9-12-7-5-4-6-8-12/h7,11,13H,3-6,8-10H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyHBNAQDMHTPGBKJ-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.68
Rot. Bonds7

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

2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid (PubChem CID 4654005) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid
PubChem CID4654005
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)NCCC1=CCCCC1)C(=O)O
InChIInChI=1S/C15H26N2O3/c1-3-11(2)13(14(18)19)17-15(20)16-10-9-12-7-5-4-6-8-12/h7,11,13H,3-6,8-10H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyHBNAQDMHTPGBKJ-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid (CID 4654005) is 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)NCCC1=CCCCC1)C(=O)O.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid?
The InChIKey is HBNAQDMHTPGBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-3-11(2)13(14(18)19)17-15(20)16-10-9-12-7-5-4-6-8-12/h7,11,13H,3-6,8-10H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid?
2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic 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 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 4654005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).