3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C29H42N2O5 — CID 22230662

IUPAC3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C29H42N2O5/c1-3-5-6-7-8-12-19-31(29(34)30-23-25-13-10-9-11-14-25)20-21-36-26-17-15-24(16-18-26)22-27(28(32)33)35-4-2/h9-11,13-18,27H,3-8,12,19-23H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyAUTWQGPBYBYLLE-UHFFFAOYSA-N
MW498.66 g/mol
LogP5.67
Rot. Bonds18

About 3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230662) has the molecular formula C29H42N2O5 and a molecular weight of 498.66 g/mol. Its IUPAC name is 3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22230662
Molecular FormulaC29H42N2O5
Molecular Weight498.66 g/mol
Exact Mass498.31
IUPAC Name3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C29H42N2O5/c1-3-5-6-7-8-12-19-31(29(34)30-23-25-13-10-9-11-14-25)20-21-36-26-17-15-24(16-18-26)22-27(28(32)33)35-4-2/h9-11,13-18,27H,3-8,12,19-23H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyAUTWQGPBYBYLLE-UHFFFAOYSA-N
XLogP5.67
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 55.67
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

2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22231026
(2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12001958
2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232267
2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]propanoic acid
CID 22232626
2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12002044
2-ethoxy-3-[4-[2-[(4-fluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22229911
3-[4-[2-[2,2-dimethylpropylcarbamoyl(4-phenylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233121
2-ethoxy-3-[4-[2-[2-methylpropylcarbamoyl(3-phenylpropyl)amino]ethoxy]phenyl]propanoic acid
CID 22233448
2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-octylamino]ethoxy]phenyl]propanoic acid
CID 22232444
3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230233
2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid
CID 22233587
3-[4-[2-[butylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231132

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230662) is 3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of 3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is AUTWQGPBYBYLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O5/c1-3-5-6-7-8-12-19-31(29(34)30-23-25-13-10-9-11-14-25)20-21-36-26-17-15-24(16-18-26)22-27(28(32)33)35-4-2/h9-11,13-18,27H,3-8,12,19-23H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 498.66 g/mol, XLogP of 5.67, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).