2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid

C29H32FNO6S — CID 22232816

IUPAC2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCSc2ccccc2)C(=O)Oc2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C29H32FNO6S/c1-2-35-27(28(32)33)21-22-9-13-24(14-10-22)36-19-18-31(17-6-20-38-26-7-4-3-5-8-26)29(34)37-25-15-11-23(30)12-16-25/h3-5,7-16,27H,2,6,17-21H2,1H3,(H,32,33)
InChIKeyRHVKQOVGLDOZAJ-UHFFFAOYSA-N
MW541.64 g/mol
LogP5.92
Rot. Bonds15

About 2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22232816) has the molecular formula C29H32FNO6S and a molecular weight of 541.64 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22232816
Molecular FormulaC29H32FNO6S
Molecular Weight541.64 g/mol
Exact Mass541.19
IUPAC Name2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCSc2ccccc2)C(=O)Oc2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C29H32FNO6S/c1-2-35-27(28(32)33)21-22-9-13-24(14-10-22)36-19-18-31(17-6-20-38-26-7-4-3-5-8-26)29(34)37-25-15-11-23(30)12-16-25/h3-5,7-16,27H,2,6,17-21H2,1H3,(H,32,33)
InChIKeyRHVKQOVGLDOZAJ-UHFFFAOYSA-N
XLogP5.92
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3-[4-[2-[(4-phenoxyphenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]propanoic acid
CID 22230495
3-[4-[2-[(4-bromophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233865
3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230494
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231529
2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22234124
2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid
CID 22232342
3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231617
3-[4-[2-[(3,4-difluorophenoxy)carbonyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233492
2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231575
3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233836
3-[4-[2-[(4-bromophenoxy)carbonyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233230
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propan-2-yloxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 22234511

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid (CID 22232816) is 2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCSc2ccccc2)C(=O)Oc2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is RHVKQOVGLDOZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO6S/c1-2-35-27(28(32)33)21-22-9-13-24(14-10-22)36-19-18-31(17-6-20-38-26-7-4-3-5-8-26)29(34)37-25-15-11-23(30)12-16-25/h3-5,7-16,27H,2,6,17-21H2,1H3,(H,32,33).
What are the key properties of 2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 541.64 g/mol, XLogP of 5.92, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).