3-[4-[2-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C27H37NO7S — CID 22234097

IUPAC3-[4-[2-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C27H37NO7S/c1-4-6-18-36-19-16-28(27(31)35-24-13-11-22(32-3)12-14-24)15-17-34-23-9-7-21(8-10-23)20-25(26(29)30)33-5-2/h7-14,25H,4-6,15-20H2,1-3H3,(H,29,30)
InChIKeyVCMYNHQLJOJODJ-UHFFFAOYSA-N
MW519.66 g/mol
LogP5.14
Rot. Bonds17

About 3-[4-[2-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22234097) has the molecular formula C27H37NO7S and a molecular weight of 519.66 g/mol. Its IUPAC name is 3-[4-[2-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22234097
Molecular FormulaC27H37NO7S
Molecular Weight519.66 g/mol
Exact Mass519.23
IUPAC Name3-[4-[2-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C27H37NO7S/c1-4-6-18-36-19-16-28(27(31)35-24-13-11-22(32-3)12-14-24)15-17-34-23-9-7-21(8-10-23)20-25(26(29)30)33-5-2/h7-14,25H,4-6,15-20H2,1-3H3,(H,29,30)
InChIKeyVCMYNHQLJOJODJ-UHFFFAOYSA-N
XLogP5.14
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 55.14
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

2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid
CID 22231881
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
2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid
CID 22231869
3-[4-[2-[2-butylsulfanylethyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232485
2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22234124
3-[4-[2-[2-butylsulfanylethyl-[(3-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231864
2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid
CID 22232097
3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233122
3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230083
3-[4-[2-[2-butylsulfanylethyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233712
3-[4-[2-[2-butylsulfanylethyl(cyclohexylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234257

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22234097) is 3-[4-[2-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccc(OC)cc1.
What is the InChIKey of 3-[4-[2-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is VCMYNHQLJOJODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO7S/c1-4-6-18-36-19-16-28(27(31)35-24-13-11-22(32-3)12-14-24)15-17-34-23-9-7-21(8-10-23)20-25(26(29)30)33-5-2/h7-14,25H,4-6,15-20H2,1-3H3,(H,29,30).
What are the key properties of 3-[4-[2-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 519.66 g/mol, XLogP of 5.14, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22234097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).