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

C26H35FN2O5S — CID 22230512

IUPAC3-[4-[2-[2-butylsulfanylethyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C26H35FN2O5S/c1-3-5-16-35-17-14-29(26(32)28-22-8-6-7-21(27)19-22)13-15-34-23-11-9-20(10-12-23)18-24(25(30)31)33-4-2/h6-12,19,24H,3-5,13-18H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyMDMZDPBDOKLQQB-UHFFFAOYSA-N
MW506.64 g/mol
LogP5.30
Rot. Bonds16

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

3-[4-[2-[2-butylsulfanylethyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230512) has the molecular formula C26H35FN2O5S and a molecular weight of 506.64 g/mol. Its IUPAC name is 3-[4-[2-[2-butylsulfanylethyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-butylsulfanylethyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22230512
Molecular FormulaC26H35FN2O5S
Molecular Weight506.64 g/mol
Exact Mass506.23
IUPAC Name3-[4-[2-[2-butylsulfanylethyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C26H35FN2O5S/c1-3-5-16-35-17-14-29(26(32)28-22-8-6-7-21(27)19-22)13-15-34-23-11-9-20(10-12-23)18-24(25(30)31)33-4-2/h6-12,19,24H,3-5,13-18H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyMDMZDPBDOKLQQB-UHFFFAOYSA-N
XLogP5.30
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 55.30
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
2-ethoxy-3-[4-[2-[2-pentylsulfanylethyl(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22234104
2-ethoxy-3-[4-[2-[(3-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid
CID 22231225
3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233122
2-ethoxy-3-[4-[2-[(3-methylphenyl)carbamoyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232298
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-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid
CID 22230852
3-[4-[2-[2-butylsulfanylethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233354
3-[4-[2-[2-butylsulfanylethyl-[(2-chlorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233085
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-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233712
3-[4-[2-[2-butylsulfanylethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232193

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-butylsulfanylethyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[2-butylsulfanylethyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230512) is 3-[4-[2-[2-butylsulfanylethyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[2-butylsulfanylethyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[2-butylsulfanylethyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1cccc(F)c1.
What is the InChIKey of 3-[4-[2-[2-butylsulfanylethyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is MDMZDPBDOKLQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O5S/c1-3-5-16-35-17-14-29(26(32)28-22-8-6-7-21(27)19-22)13-15-34-23-11-9-20(10-12-23)18-24(25(30)31)33-4-2/h6-12,19,24H,3-5,13-18H2,1-2H3,(H,28,32)(H,30,31).
What are the key properties of 3-[4-[2-[2-butylsulfanylethyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[2-butylsulfanylethyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 506.64 g/mol, XLogP of 5.30, 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-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).