3-[4-[2-[(3,4-difluorophenyl)carbamoyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C30H34F2N2O5S — CID 22232782

IUPAC3-[4-[2-[(3,4-difluorophenyl)carbamoyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCSc2ccccc2)C(=O)Nc2ccc(F)c(F)c2)cc1)C(=O)O
InChIInChI=1S/C30H34F2N2O5S/c1-2-38-28(29(35)36)20-22-10-13-24(14-11-22)39-18-17-34(16-6-7-19-40-25-8-4-3-5-9-25)30(37)33-23-12-15-26(31)27(32)21-23/h3-5,8-15,21,28H,2,6-7,16-20H2,1H3,(H,33,37)(H,35,36)
InChIKeyXJUUFPWVRXPIGJ-UHFFFAOYSA-N
MW572.67 g/mol
LogP6.48
Rot. Bonds16

About 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(3,4-difluorophenyl)carbamoyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232782) has the molecular formula C30H34F2N2O5S and a molecular weight of 572.67 g/mol. Its IUPAC name is 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(3,4-difluorophenyl)carbamoyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22232782
Molecular FormulaC30H34F2N2O5S
Molecular Weight572.67 g/mol
Exact Mass572.22
IUPAC Name3-[4-[2-[(3,4-difluorophenyl)carbamoyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCSc2ccccc2)C(=O)Nc2ccc(F)c(F)c2)cc1)C(=O)O
InChIInChI=1S/C30H34F2N2O5S/c1-2-38-28(29(35)36)20-22-10-13-24(14-11-22)39-18-17-34(16-6-7-19-40-25-8-4-3-5-9-25)30(37)33-23-12-15-26(31)27(32)21-23/h3-5,8-15,21,28H,2,6-7,16-20H2,1H3,(H,33,37)(H,35,36)
InChIKeyXJUUFPWVRXPIGJ-UHFFFAOYSA-N
XLogP6.48
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 56.48
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-difluorophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230494
3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233551
2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22233456
3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233299
2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22233278
2-ethoxy-3-[4-[2-[(4-phenoxyphenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]propanoic acid
CID 22230495
3-[4-[2-[cyclobutylmethyl-[(3,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230729
3-[4-[2-[(4-chlorophenyl)carbamoyl-octylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232104
3-[4-[2-[(4-chlorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233927
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22231878
2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]propanoic acid
CID 22232626
2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232816

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232782) is 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCSc2ccccc2)C(=O)Nc2ccc(F)c(F)c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is XJUUFPWVRXPIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N2O5S/c1-2-38-28(29(35)36)20-22-10-13-24(14-11-22)39-18-17-34(16-6-7-19-40-25-8-4-3-5-9-25)30(37)33-23-12-15-26(31)27(32)21-23/h3-5,8-15,21,28H,2,6-7,16-20H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[(3,4-difluorophenyl)carbamoyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 572.67 g/mol, XLogP of 6.48, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).