2-ethoxy-3-[4-[2-[(3-methylphenyl)carbamoyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid

C27H38N2O5S — CID 22232298

IUPAC2-ethoxy-3-[4-[2-[(3-methylphenyl)carbamoyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCSCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C27H38N2O5S/c1-4-17-35-18-7-14-29(27(32)28-23-9-6-8-21(3)19-23)15-16-34-24-12-10-22(11-13-24)20-25(26(30)31)33-5-2/h6,8-13,19,25H,4-5,7,14-18,20H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyDRINKCWEUNSDAC-UHFFFAOYSA-N
MW502.68 g/mol
LogP5.47
Rot. Bonds16

About 2-ethoxy-3-[4-[2-[(3-methylphenyl)carbamoyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(3-methylphenyl)carbamoyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22232298) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(3-methylphenyl)carbamoyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[(3-methylphenyl)carbamoyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22232298
Molecular FormulaC27H38N2O5S
Molecular Weight502.68 g/mol
Exact Mass502.25
IUPAC Name2-ethoxy-3-[4-[2-[(3-methylphenyl)carbamoyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCSCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C27H38N2O5S/c1-4-17-35-18-7-14-29(27(32)28-23-9-6-8-21(3)19-23)15-16-34-24-12-10-22(11-13-24)20-25(26(30)31)33-5-2/h6,8-13,19,25H,4-5,7,14-18,20H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyDRINKCWEUNSDAC-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'}

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Related Compounds

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-[2-pentylsulfanylethyl(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22234104
2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22230975
3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233122
2-ethoxy-3-[4-[2-[(4-methylphenyl)carbamoyl-pentylamino]ethoxy]phenyl]propanoic acid
CID 22230106
3-[4-[2-[cyclopentylcarbamoyl(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231898
3-[4-[2-[2-butylsulfanylethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234247
2-ethoxy-3-[4-[2-[(3-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid
CID 22231225
2-ethoxy-3-[4-[2-[(4-methyl-3-nitrophenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid
CID 22233755
2-ethoxy-3-[4-[2-[phenylcarbamoyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22234057
2-ethoxy-3-[4-[2-[pentyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22234350

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[(3-methylphenyl)carbamoyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[(3-methylphenyl)carbamoyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid (CID 22232298) is 2-ethoxy-3-[4-[2-[(3-methylphenyl)carbamoyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[(3-methylphenyl)carbamoyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[(3-methylphenyl)carbamoyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid is CCCSCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1cccc(C)c1.
What is the InChIKey of 2-ethoxy-3-[4-[2-[(3-methylphenyl)carbamoyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is DRINKCWEUNSDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-4-17-35-18-7-14-29(27(32)28-23-9-6-8-21(3)19-23)15-16-34-24-12-10-22(11-13-24)20-25(26(30)31)33-5-2/h6,8-13,19,25H,4-5,7,14-18,20H2,1-3H3,(H,28,32)(H,30,31).
What are the key properties of 2-ethoxy-3-[4-[2-[(3-methylphenyl)carbamoyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[(3-methylphenyl)carbamoyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]propanoic 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 2-ethoxy-3-[4-[2-[(3-methylphenyl)carbamoyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).