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

C27H38N2O5S — CID 22233122

IUPAC3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H38N2O5S/c1-4-6-18-35-19-16-29(27(32)28-23-11-7-21(3)8-12-23)15-17-34-24-13-9-22(10-14-24)20-25(26(30)31)33-5-2/h7-14,25H,4-6,15-20H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyLGGHWIXMIQTSOD-UHFFFAOYSA-N
MW502.68 g/mol
LogP5.47
Rot. Bonds16

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

3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233122) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is 3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22233122
Molecular FormulaC27H38N2O5S
Molecular Weight502.68 g/mol
Exact Mass502.25
IUPAC Name3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H38N2O5S/c1-4-6-18-35-19-16-29(27(32)28-23-11-7-21(3)8-12-23)15-17-34-24-13-9-22(10-14-24)20-25(26(30)31)33-5-2/h7-14,25H,4-6,15-20H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyLGGHWIXMIQTSOD-UHFFFAOYSA-N
XLogP5.47
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]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

2-ethoxy-3-[4-[2-[2-pentylsulfanylethyl(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22234104
2-ethoxy-3-[4-[2-[(4-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid
CID 22230106
3-[4-[2-[2-butylsulfanylethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234247
3-[4-[2-[2-butylsulfanylethyl-[(3-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231864
3-[4-[2-[2-butylsulfanylethyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230512
2-ethoxy-3-[4-[2-[(4-methyl-3-nitrophenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid
CID 22233755
3-[4-[2-[2-butylsulfanylethyl-[(2-chlorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233085
2-ethoxy-3-[4-[2-[(3-methylphenyl)carbamoyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232298
3-[4-[2-[2-butylsulfanylethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233185
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
3-[4-[2-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234097

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233122) is 3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of 3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is LGGHWIXMIQTSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-4-6-18-35-19-16-29(27(32)28-23-11-7-21(3)8-12-23)15-17-34-24-13-9-22(10-14-24)20-25(26(30)31)33-5-2/h7-14,25H,4-6,15-20H2,1-3H3,(H,28,32)(H,30,31).
What are the key properties of 3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 502.68 g/mol, XLogP of 5.47, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).