2-ethoxy-3-[4-[2-[(4-phenoxyphenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]propanoic acid

C36H39NO7S — CID 22230495

IUPAC2-ethoxy-3-[4-[2-[(4-phenoxyphenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCSc2ccccc2)C(=O)Oc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C36H39NO7S/c1-2-41-34(35(38)39)27-28-15-17-29(18-16-28)42-25-24-37(23-9-10-26-45-33-13-7-4-8-14-33)36(40)44-32-21-19-31(20-22-32)43-30-11-5-3-6-12-30/h3-8,11-22,34H,2,9-10,23-27H2,1H3,(H,38,39)
InChIKeyHQVGRAVRVNQULE-UHFFFAOYSA-N
MW629.78 g/mol
LogP7.96
Rot. Bonds18

About 2-ethoxy-3-[4-[2-[(4-phenoxyphenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(4-phenoxyphenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22230495) has the molecular formula C36H39NO7S and a molecular weight of 629.78 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(4-phenoxyphenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[(4-phenoxyphenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22230495
Molecular FormulaC36H39NO7S
Molecular Weight629.78 g/mol
Exact Mass629.24
IUPAC Name2-ethoxy-3-[4-[2-[(4-phenoxyphenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCSc2ccccc2)C(=O)Oc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C36H39NO7S/c1-2-41-34(35(38)39)27-28-15-17-29(18-16-28)42-25-24-37(23-9-10-26-45-33-13-7-4-8-14-33)36(40)44-32-21-19-31(20-22-32)43-30-11-5-3-6-12-30/h3-8,11-22,34H,2,9-10,23-27H2,1H3,(H,38,39)
InChIKeyHQVGRAVRVNQULE-UHFFFAOYSA-N
XLogP7.96
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.78
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[(4-bromophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233865
2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232816
3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230494
3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231617
3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233836
2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid
CID 22231869
2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231575
3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-(4-phenoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232738
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787
2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid
CID 22232097
3-[4-[2-[(3,4-difluorophenyl)carbamoyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232782
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231529

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[(4-phenoxyphenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[(4-phenoxyphenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]propanoic acid (CID 22230495) is 2-ethoxy-3-[4-[2-[(4-phenoxyphenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[(4-phenoxyphenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[(4-phenoxyphenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCCSc2ccccc2)C(=O)Oc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[(4-phenoxyphenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is HQVGRAVRVNQULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO7S/c1-2-41-34(35(38)39)27-28-15-17-29(18-16-28)42-25-24-37(23-9-10-26-45-33-13-7-4-8-14-33)36(40)44-32-21-19-31(20-22-32)43-30-11-5-3-6-12-30/h3-8,11-22,34H,2,9-10,23-27H2,1H3,(H,38,39).
What are the key properties of 2-ethoxy-3-[4-[2-[(4-phenoxyphenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[(4-phenoxyphenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 629.78 g/mol, XLogP of 7.96, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[(4-phenoxyphenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22230495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).