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

C32H46N2O5 — CID 22230267

IUPAC3-[4-[2-[4-cyclohexylbutyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCC2CCCCC2)C(=O)NCCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C32H46N2O5/c1-2-38-30(31(35)36)25-28-16-18-29(19-17-28)39-24-23-34(22-10-9-15-26-11-5-3-6-12-26)32(37)33-21-20-27-13-7-4-8-14-27/h4,7-8,13-14,16-19,26,30H,2-3,5-6,9-12,15,20-25H2,1H3,(H,33,37)(H,35,36)
InChIKeyVBZPQTBBULWIEK-UHFFFAOYSA-N
MW538.73 g/mol
LogP6.10
Rot. Bonds17

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

3-[4-[2-[4-cyclohexylbutyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230267) has the molecular formula C32H46N2O5 and a molecular weight of 538.73 g/mol. Its IUPAC name is 3-[4-[2-[4-cyclohexylbutyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[4-cyclohexylbutyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22230267
Molecular FormulaC32H46N2O5
Molecular Weight538.73 g/mol
Exact Mass538.34
IUPAC Name3-[4-[2-[4-cyclohexylbutyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCC2CCCCC2)C(=O)NCCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C32H46N2O5/c1-2-38-30(31(35)36)25-28-16-18-29(19-17-28)39-24-23-34(22-10-9-15-26-11-5-3-6-12-26)32(37)33-21-20-27-13-7-4-8-14-27/h4,7-8,13-14,16-19,26,30H,2-3,5-6,9-12,15,20-25H2,1H3,(H,33,37)(H,35,36)
InChIKeyVBZPQTBBULWIEK-UHFFFAOYSA-N
XLogP6.10
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[4-cyclohexylbutyl(propylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231252
3-[4-[2-[4-cyclohexylbutyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230491
3-[4-[2-[4-cyclohexylbutyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234023
3-[4-[2-[2,2-dimethylpropylcarbamoyl(4-phenylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233121
3-[4-[2-[butylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230259
3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230233
3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232732
3-[4-[2-[3-cyclohexylpropyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234016
3-[4-[2-[4-cyclohexylbutyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229772
3-[4-[2-[2-butylsulfanylethyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233712
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22231026
3-[4-[2-[4-cyclohexylbutyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230699

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-cyclohexylbutyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[4-cyclohexylbutyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230267) is 3-[4-[2-[4-cyclohexylbutyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[4-cyclohexylbutyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[4-cyclohexylbutyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCC2CCCCC2)C(=O)NCCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[4-cyclohexylbutyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is VBZPQTBBULWIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O5/c1-2-38-30(31(35)36)25-28-16-18-29(19-17-28)39-24-23-34(22-10-9-15-26-11-5-3-6-12-26)32(37)33-21-20-27-13-7-4-8-14-27/h4,7-8,13-14,16-19,26,30H,2-3,5-6,9-12,15,20-25H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 3-[4-[2-[4-cyclohexylbutyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[4-cyclohexylbutyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 538.73 g/mol, XLogP of 6.10, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-cyclohexylbutyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).