2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid

C29H41NO6 — CID 22232097

IUPAC2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid
SMILESCCCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccc(C)cc1
InChIInChI=1S/C29H41NO6/c1-4-6-7-8-9-10-19-30(29(33)36-26-15-11-23(3)12-16-26)20-21-35-25-17-13-24(14-18-25)22-27(28(31)32)34-5-2/h11-18,27H,4-10,19-22H2,1-3H3,(H,31,32)
InChIKeyWFZASQYCHFADHU-UHFFFAOYSA-N
MW499.65 g/mol
LogP6.27
Rot. Bonds17

About 2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22232097) has the molecular formula C29H41NO6 and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid
PubChem CID22232097
Molecular FormulaC29H41NO6
Molecular Weight499.65 g/mol
Exact Mass499.29
IUPAC Name2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid
SMILESCCCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccc(C)cc1
InChIInChI=1S/C29H41NO6/c1-4-6-7-8-9-10-19-30(29(33)36-26-15-11-23(3)12-16-26)20-21-35-25-17-13-24(14-18-25)22-27(28(31)32)34-5-2/h11-18,27H,4-10,19-22H2,1-3H3,(H,31,32)
InChIKeyWFZASQYCHFADHU-UHFFFAOYSA-N
XLogP6.27
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 56.27
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

2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid
CID 22231869
2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid
CID 22233587
2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid
CID 22231377
2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12002044
2-ethoxy-3-[4-[2-[(4-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid
CID 22230106
(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-[(4-methoxyphenoxy)carbonyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid
CID 22231881
3-[4-[2-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234097
3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230761
2-ethoxy-3-[4-[2-[heptyl(prop-2-ynoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22229980
2-ethoxy-3-[4-[2-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22234588

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid (CID 22232097) is 2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid is CCCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccc(C)cc1.
What is the InChIKey of 2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid?
The InChIKey is WFZASQYCHFADHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO6/c1-4-6-7-8-9-10-19-30(29(33)36-26-15-11-23(3)12-16-26)20-21-35-25-17-13-24(14-18-25)22-27(28(31)32)34-5-2/h11-18,27H,4-10,19-22H2,1-3H3,(H,31,32).
What are the key properties of 2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 499.65 g/mol, XLogP of 6.27, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).