3-[4-[2-[4-cyclohexylbutyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C28H45NO6 — CID 22229772

IUPAC3-[4-[2-[4-cyclohexylbutyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCC2CCCCC2)C(=O)OCC(C)C)cc1)C(=O)O
InChIInChI=1S/C28H45NO6/c1-4-33-26(27(30)31)20-24-13-15-25(16-14-24)34-19-18-29(28(32)35-21-22(2)3)17-9-8-12-23-10-6-5-7-11-23/h13-16,22-23,26H,4-12,17-21H2,1-3H3,(H,30,31)
InChIKeyGTHOSLBAPZIXEP-UHFFFAOYSA-N
MW491.67 g/mol
LogP5.94
Rot. Bonds16

About 3-[4-[2-[4-cyclohexylbutyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[4-cyclohexylbutyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22229772) has the molecular formula C28H45NO6 and a molecular weight of 491.67 g/mol. Its IUPAC name is 3-[4-[2-[4-cyclohexylbutyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[4-cyclohexylbutyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22229772
Molecular FormulaC28H45NO6
Molecular Weight491.67 g/mol
Exact Mass491.32
IUPAC Name3-[4-[2-[4-cyclohexylbutyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCC2CCCCC2)C(=O)OCC(C)C)cc1)C(=O)O
InChIInChI=1S/C28H45NO6/c1-4-33-26(27(30)31)20-24-13-15-25(16-14-24)34-19-18-29(28(32)35-21-22(2)3)17-9-8-12-23-10-6-5-7-11-23/h13-16,22-23,26H,4-12,17-21H2,1-3H3,(H,30,31)
InChIKeyGTHOSLBAPZIXEP-UHFFFAOYSA-N
XLogP5.94
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[3-cyclohexylpropyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234016
3-[4-[2-[4-cyclohexylbutyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230491
3-[4-[2-[(4-chlorophenoxy)carbonyl-(4-cyclohexylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229515
3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)methoxycarbonyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232891
3-[4-[2-[4-cyclohexylbutyl(propylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231252
3-[4-[2-[4-cyclohexylbutyl(2,3-dihydro-1H-inden-5-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234561
3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230783
3-[4-[2-[cyclohexylmethyl(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232929
3-[4-[2-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233180
3-[4-[2-[4-cyclohexylbutyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230267
3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231801
3-[4-[2-[4-cyclohexylbutyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234023

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-cyclohexylbutyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[4-cyclohexylbutyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22229772) is 3-[4-[2-[4-cyclohexylbutyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[4-cyclohexylbutyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[4-cyclohexylbutyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCC2CCCCC2)C(=O)OCC(C)C)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[4-cyclohexylbutyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is GTHOSLBAPZIXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO6/c1-4-33-26(27(30)31)20-24-13-15-25(16-14-24)34-19-18-29(28(32)35-21-22(2)3)17-9-8-12-23-10-6-5-7-11-23/h13-16,22-23,26H,4-12,17-21H2,1-3H3,(H,30,31).
What are the key properties of 3-[4-[2-[4-cyclohexylbutyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[4-cyclohexylbutyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 491.67 g/mol, XLogP of 5.94, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-cyclohexylbutyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22229772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).