2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid

C30H33F3N2O5S — CID 22233456

IUPAC2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCSc2ccccc2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C30H33F3N2O5S/c1-2-39-27(28(36)37)21-22-9-15-25(16-10-22)40-19-18-35(17-6-20-41-26-7-4-3-5-8-26)29(38)34-24-13-11-23(12-14-24)30(31,32)33/h3-5,7-16,27H,2,6,17-21H2,1H3,(H,34,38)(H,36,37)
InChIKeyGCJVHVCGENDOOH-UHFFFAOYSA-N
MW590.66 g/mol
LogP6.83
Rot. Bonds15

About 2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22233456) has the molecular formula C30H33F3N2O5S and a molecular weight of 590.66 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
PubChem CID22233456
Molecular FormulaC30H33F3N2O5S
Molecular Weight590.66 g/mol
Exact Mass590.21
IUPAC Name2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCSc2ccccc2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C30H33F3N2O5S/c1-2-39-27(28(36)37)21-22-9-15-25(16-10-22)40-19-18-35(17-6-20-41-26-7-4-3-5-8-26)29(38)34-24-13-11-23(12-14-24)30(31,32)33/h3-5,7-16,27H,2,6,17-21H2,1H3,(H,34,38)(H,36,37)
InChIKeyGCJVHVCGENDOOH-UHFFFAOYSA-N
XLogP6.83
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.66
LogP ≤ 56.83
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-[(3,4-difluorophenyl)carbamoyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232782
3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234463
2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22233794
2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22230970
2-ethoxy-3-[4-[2-[3-phenoxypropyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22229480
2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22233278
3-[4-[2-[cyclopropylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230776
2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid
CID 22231248
2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232816
2-ethoxy-3-[4-[2-[2-pentylsulfanylethyl(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22234104
3-[4-[2-[2-butylsulfanylethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234247
2-ethoxy-3-[4-[2-[phenylcarbamoyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22234057

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid (CID 22233456) is 2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCSc2ccccc2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?
The InChIKey is GCJVHVCGENDOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O5S/c1-2-39-27(28(36)37)21-22-9-15-25(16-10-22)40-19-18-35(17-6-20-41-26-7-4-3-5-8-26)29(38)34-24-13-11-23(12-14-24)30(31,32)33/h3-5,7-16,27H,2,6,17-21H2,1H3,(H,34,38)(H,36,37).
What are the key properties of 2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 590.66 g/mol, XLogP of 6.83, 15 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-phenylsulfanylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22233456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).