2-[[2-[2-methylprop-2-enyl(2-oxopropyl)amino]cyclohexyl]-pentylamino]acetic acid

C20H36N2O3 — CID 156726710

IUPAC2-[[2-[2-methylprop-2-enyl(2-oxopropyl)amino]cyclohexyl]-pentylamino]acetic acid
SMILESC=C(C)CN(CC(C)=O)C1CCCCC1N(CCCCC)CC(=O)O
InChIInChI=1S/C20H36N2O3/c1-5-6-9-12-21(15-20(24)25)18-10-7-8-11-19(18)22(13-16(2)3)14-17(4)23/h18-19H,2,5-15H2,1,3-4H3,(H,24,25)
InChIKeyJNTAQOMHBQFRQB-UHFFFAOYSA-N
MW352.52 g/mol
LogP3.34
Rot. Bonds12

About 2-[[2-[2-methylprop-2-enyl(2-oxopropyl)amino]cyclohexyl]-pentylamino]acetic acid

2-[[2-[2-methylprop-2-enyl(2-oxopropyl)amino]cyclohexyl]-pentylamino]acetic acid (PubChem CID 156726710) has the molecular formula C20H36N2O3 and a molecular weight of 352.52 g/mol. Its IUPAC name is 2-[[2-[2-methylprop-2-enyl(2-oxopropyl)amino]cyclohexyl]-pentylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-methylprop-2-enyl(2-oxopropyl)amino]cyclohexyl]-pentylamino]acetic acid
PubChem CID156726710
Molecular FormulaC20H36N2O3
Molecular Weight352.52 g/mol
Exact Mass352.27
IUPAC Name2-[[2-[2-methylprop-2-enyl(2-oxopropyl)amino]cyclohexyl]-pentylamino]acetic acid
SMILESC=C(C)CN(CC(C)=O)C1CCCCC1N(CCCCC)CC(=O)O
InChIInChI=1S/C20H36N2O3/c1-5-6-9-12-21(15-20(24)25)18-10-7-8-11-19(18)22(13-16(2)3)14-17(4)23/h18-19H,2,5-15H2,1,3-4H3,(H,24,25)
InChIKeyJNTAQOMHBQFRQB-UHFFFAOYSA-N
XLogP3.34
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-methylprop-2-enyl(2-oxopropyl)amino]cyclohexyl]-pentylamino]acetic acid?
The IUPAC name of 2-[[2-[2-methylprop-2-enyl(2-oxopropyl)amino]cyclohexyl]-pentylamino]acetic acid (CID 156726710) is 2-[[2-[2-methylprop-2-enyl(2-oxopropyl)amino]cyclohexyl]-pentylamino]acetic acid.
What is the SMILES notation for 2-[[2-[2-methylprop-2-enyl(2-oxopropyl)amino]cyclohexyl]-pentylamino]acetic acid?
The canonical SMILES for 2-[[2-[2-methylprop-2-enyl(2-oxopropyl)amino]cyclohexyl]-pentylamino]acetic acid is C=C(C)CN(CC(C)=O)C1CCCCC1N(CCCCC)CC(=O)O.
What is the InChIKey of 2-[[2-[2-methylprop-2-enyl(2-oxopropyl)amino]cyclohexyl]-pentylamino]acetic acid?
The InChIKey is JNTAQOMHBQFRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O3/c1-5-6-9-12-21(15-20(24)25)18-10-7-8-11-19(18)22(13-16(2)3)14-17(4)23/h18-19H,2,5-15H2,1,3-4H3,(H,24,25).
What are the key properties of 2-[[2-[2-methylprop-2-enyl(2-oxopropyl)amino]cyclohexyl]-pentylamino]acetic acid?
2-[[2-[2-methylprop-2-enyl(2-oxopropyl)amino]cyclohexyl]-pentylamino]acetic acid has a molecular weight of 352.52 g/mol, XLogP of 3.34, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-methylprop-2-enyl(2-oxopropyl)amino]cyclohexyl]-pentylamino]acetic acid is sourced from PubChem (CID 156726710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).