3-[4-[2-[2-butylsulfanylethyl-[(3-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C27H38N2O6S — CID 22231864

IUPAC3-[4-[2-[2-butylsulfanylethyl-[(3-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C27H38N2O6S/c1-4-6-17-36-18-15-29(27(32)28-22-8-7-9-24(20-22)33-3)14-16-35-23-12-10-21(11-13-23)19-25(26(30)31)34-5-2/h7-13,20,25H,4-6,14-19H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyODAVTEDGGWFEDF-UHFFFAOYSA-N
MW518.68 g/mol
LogP5.17
Rot. Bonds17

About 3-[4-[2-[2-butylsulfanylethyl-[(3-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-butylsulfanylethyl-[(3-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231864) has the molecular formula C27H38N2O6S and a molecular weight of 518.68 g/mol. Its IUPAC name is 3-[4-[2-[2-butylsulfanylethyl-[(3-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-butylsulfanylethyl-[(3-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22231864
Molecular FormulaC27H38N2O6S
Molecular Weight518.68 g/mol
Exact Mass518.25
IUPAC Name3-[4-[2-[2-butylsulfanylethyl-[(3-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C27H38N2O6S/c1-4-6-17-36-18-15-29(27(32)28-22-8-7-9-24(20-22)33-3)14-16-35-23-12-10-21(11-13-23)19-25(26(30)31)34-5-2/h7-13,20,25H,4-6,14-19H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyODAVTEDGGWFEDF-UHFFFAOYSA-N
XLogP5.17
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[2-butylsulfanylethyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230512
2-ethoxy-3-[4-[2-[2-pentylsulfanylethyl(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22234104
3-[4-[2-[2-butylsulfanylethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232193
3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233122
2-ethoxy-3-[4-[2-[(3-methoxyphenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid
CID 22230313
2-ethoxy-3-[4-[2-[(3-methylphenyl)carbamoyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232298
2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid
CID 22232410
3-[4-[2-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234097
3-[4-[2-[2-butylsulfanylethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234247
2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid
CID 22231881
3-[4-[2-[2-butylsulfanylethyl-[(2-chlorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233085
2-ethoxy-3-[4-[2-[(4-methyl-3-nitrophenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid
CID 22233755

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-butylsulfanylethyl-[(3-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[2-butylsulfanylethyl-[(3-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231864) is 3-[4-[2-[2-butylsulfanylethyl-[(3-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[2-butylsulfanylethyl-[(3-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[2-butylsulfanylethyl-[(3-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1cccc(OC)c1.
What is the InChIKey of 3-[4-[2-[2-butylsulfanylethyl-[(3-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is ODAVTEDGGWFEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O6S/c1-4-6-17-36-18-15-29(27(32)28-22-8-7-9-24(20-22)33-3)14-16-35-23-12-10-21(11-13-23)19-25(26(30)31)34-5-2/h7-13,20,25H,4-6,14-19H2,1-3H3,(H,28,32)(H,30,31).
What are the key properties of 3-[4-[2-[2-butylsulfanylethyl-[(3-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[2-butylsulfanylethyl-[(3-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 518.68 g/mol, XLogP of 5.17, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-butylsulfanylethyl-[(3-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).