2-ethoxy-3-[4-[2-[(4-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid

C26H36N2O5 — CID 22230106

IUPAC2-ethoxy-3-[4-[2-[(4-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid
SMILESCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C26H36N2O5/c1-4-6-7-16-28(26(31)27-22-12-8-20(3)9-13-22)17-18-33-23-14-10-21(11-15-23)19-24(25(29)30)32-5-2/h8-15,24H,4-7,16-19H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyBLEIJADBVPUOID-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.13
Rot. Bonds14

About 2-ethoxy-3-[4-[2-[(4-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(4-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22230106) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(4-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[(4-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid
PubChem CID22230106
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Name2-ethoxy-3-[4-[2-[(4-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid
SMILESCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C26H36N2O5/c1-4-6-7-16-28(26(31)27-22-12-8-20(3)9-13-22)17-18-33-23-14-10-21(11-15-23)19-24(25(29)30)32-5-2/h8-15,24H,4-7,16-19H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyBLEIJADBVPUOID-UHFFFAOYSA-N
XLogP5.13
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.13
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-chlorophenyl)carbamoyl-octylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232104
3-[4-[2-[(4-chlorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233927
3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233122
2-ethoxy-3-[4-[2-[pentyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22234350
2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid
CID 22234142
2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid
CID 22232097
3-[4-[2-[2-butoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230548
2-ethoxy-3-[4-[2-[heptyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22231139
3-[4-[2-[(4-chlorophenyl)carbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230381
2-ethoxy-3-[4-[2-[2-pentylsulfanylethyl(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22234104
2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid
CID 22231377
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22231878

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[(4-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[(4-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid (CID 22230106) is 2-ethoxy-3-[4-[2-[(4-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[(4-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[(4-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid is CCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-ethoxy-3-[4-[2-[(4-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid?
The InChIKey is BLEIJADBVPUOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-4-6-7-16-28(26(31)27-22-12-8-20(3)9-13-22)17-18-33-23-14-10-21(11-15-23)19-24(25(29)30)32-5-2/h8-15,24H,4-7,16-19H2,1-3H3,(H,27,31)(H,29,30).
What are the key properties of 2-ethoxy-3-[4-[2-[(4-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[(4-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 456.58 g/mol, XLogP of 5.13, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[(4-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22230106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).