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

C27H37NO7S — CID 22232193

IUPAC3-[4-[2-[2-butylsulfanylethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1cccc(OC)c1
InChIInChI=1S/C27H37NO7S/c1-4-6-17-36-18-15-28(27(31)35-24-9-7-8-23(20-24)32-3)14-16-34-22-12-10-21(11-13-22)19-25(26(29)30)33-5-2/h7-13,20,25H,4-6,14-19H2,1-3H3,(H,29,30)
InChIKeyIQMSQYYCLCANCE-UHFFFAOYSA-N
MW519.66 g/mol
LogP5.14
Rot. Bonds17

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

3-[4-[2-[2-butylsulfanylethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232193) has the molecular formula C27H37NO7S and a molecular weight of 519.66 g/mol. Its IUPAC name is 3-[4-[2-[2-butylsulfanylethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-butylsulfanylethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22232193
Molecular FormulaC27H37NO7S
Molecular Weight519.66 g/mol
Exact Mass519.23
IUPAC Name3-[4-[2-[2-butylsulfanylethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1cccc(OC)c1
InChIInChI=1S/C27H37NO7S/c1-4-6-17-36-18-15-28(27(31)35-24-9-7-8-23(20-24)32-3)14-16-34-22-12-10-21(11-13-22)19-25(26(29)30)33-5-2/h7-13,20,25H,4-6,14-19H2,1-3H3,(H,29,30)
InChIKeyIQMSQYYCLCANCE-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid
CID 22231881
3-[4-[2-[2-butylsulfanylethyl-[(3-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231864
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-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid
CID 22231869
2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22232998
3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230790
3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230083
3-[4-[2-[2-butylsulfanylethyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230512
2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232397
3-[4-[2-[2-butylsulfanylethyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233712

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-butylsulfanylethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[2-butylsulfanylethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232193) is 3-[4-[2-[2-butylsulfanylethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[2-butylsulfanylethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[2-butylsulfanylethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1cccc(OC)c1.
What is the InChIKey of 3-[4-[2-[2-butylsulfanylethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is IQMSQYYCLCANCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO7S/c1-4-6-17-36-18-15-28(27(31)35-24-9-7-8-23(20-24)32-3)14-16-34-22-12-10-21(11-13-22)19-25(26(29)30)33-5-2/h7-13,20,25H,4-6,14-19H2,1-3H3,(H,29,30).
What are the key properties of 3-[4-[2-[2-butylsulfanylethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[2-butylsulfanylethyl-(3-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-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).