3-[cyclohex-3-ene-1-carbonyl(2-methylpropyl)amino]propanoic acid

C14H23NO3 — CID 119189963

IUPAC3-[cyclohex-3-ene-1-carbonyl(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)C1CC=CCC1
InChIInChI=1S/C14H23NO3/c1-11(2)10-15(9-8-13(16)17)14(18)12-6-4-3-5-7-12/h3-4,11-12H,5-10H2,1-2H3,(H,16,17)
InChIKeyILLPXSVPSBNKCS-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.30
Rot. Bonds6

About 3-[cyclohex-3-ene-1-carbonyl(2-methylpropyl)amino]propanoic acid

3-[cyclohex-3-ene-1-carbonyl(2-methylpropyl)amino]propanoic acid (PubChem CID 119189963) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 3-[cyclohex-3-ene-1-carbonyl(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclohex-3-ene-1-carbonyl(2-methylpropyl)amino]propanoic acid
PubChem CID119189963
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name3-[cyclohex-3-ene-1-carbonyl(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)C1CC=CCC1
InChIInChI=1S/C14H23NO3/c1-11(2)10-15(9-8-13(16)17)14(18)12-6-4-3-5-7-12/h3-4,11-12H,5-10H2,1-2H3,(H,16,17)
InChIKeyILLPXSVPSBNKCS-UHFFFAOYSA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
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 3-[cyclohex-3-ene-1-carbonyl(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[cyclohex-3-ene-1-carbonyl(2-methylpropyl)amino]propanoic acid (CID 119189963) is 3-[cyclohex-3-ene-1-carbonyl(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclohex-3-ene-1-carbonyl(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[cyclohex-3-ene-1-carbonyl(2-methylpropyl)amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)C1CC=CCC1.
What is the InChIKey of 3-[cyclohex-3-ene-1-carbonyl(2-methylpropyl)amino]propanoic acid?
The InChIKey is ILLPXSVPSBNKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-11(2)10-15(9-8-13(16)17)14(18)12-6-4-3-5-7-12/h3-4,11-12H,5-10H2,1-2H3,(H,16,17).
What are the key properties of 3-[cyclohex-3-ene-1-carbonyl(2-methylpropyl)amino]propanoic acid?
3-[cyclohex-3-ene-1-carbonyl(2-methylpropyl)amino]propanoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohex-3-ene-1-carbonyl(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 119189963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).