2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid

C28H39NO7S — CID 22231881

IUPAC2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C28H39NO7S/c1-4-6-7-19-37-20-17-29(28(32)36-25-14-12-23(33-3)13-15-25)16-18-35-24-10-8-22(9-11-24)21-26(27(30)31)34-5-2/h8-15,26H,4-7,16-21H2,1-3H3,(H,30,31)
InChIKeyWAYXVYZPXJZIJA-UHFFFAOYSA-N
MW533.69 g/mol
LogP5.53
Rot. Bonds18

About 2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22231881) has the molecular formula C28H39NO7S and a molecular weight of 533.69 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22231881
Molecular FormulaC28H39NO7S
Molecular Weight533.69 g/mol
Exact Mass533.24
IUPAC Name2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C28H39NO7S/c1-4-6-7-19-37-20-17-29(28(32)36-25-14-12-23(33-3)13-15-25)16-18-35-24-10-8-22(9-11-24)21-26(27(30)31)34-5-2/h8-15,26H,4-7,16-21H2,1-3H3,(H,30,31)
InChIKeyWAYXVYZPXJZIJA-UHFFFAOYSA-N
XLogP5.53
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 55.53
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-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234097
2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid
CID 22231869
3-[4-[2-[2-butylsulfanylethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232193
3-[4-[2-[2-butylsulfanylethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233185
3-[4-[2-[2-butylsulfanylethyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232485
2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid
CID 22232097
2-ethoxy-3-[4-[2-[2-pentylsulfanylethyl(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22234104
2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22234124
2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid
CID 22232410
3-[4-[2-[2-butylsulfanylethyl-[(3-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231864
2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12002044
3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230083

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid (CID 22231881) is 2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid is CCCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccc(OC)cc1.
What is the InChIKey of 2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is WAYXVYZPXJZIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO7S/c1-4-6-7-19-37-20-17-29(28(32)36-25-14-12-23(33-3)13-15-25)16-18-35-24-10-8-22(9-11-24)21-26(27(30)31)34-5-2/h8-15,26H,4-7,16-21H2,1-3H3,(H,30,31).
What are the key properties of 2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 533.69 g/mol, XLogP of 5.53, 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-methoxyphenoxy)carbonyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).