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

C24H39NO6S — CID 22232485

IUPAC3-[4-[2-[2-butylsulfanylethyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OCC(C)C
InChIInChI=1S/C24H39NO6S/c1-5-7-15-32-16-13-25(24(28)31-18-19(3)4)12-14-30-21-10-8-20(9-11-21)17-22(23(26)27)29-6-2/h8-11,19,22H,5-7,12-18H2,1-4H3,(H,26,27)
InChIKeyZPJZKSOMSDEQFI-UHFFFAOYSA-N
MW469.64 g/mol
LogP4.73
Rot. Bonds17

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

3-[4-[2-[2-butylsulfanylethyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232485) has the molecular formula C24H39NO6S and a molecular weight of 469.64 g/mol. Its IUPAC name is 3-[4-[2-[2-butylsulfanylethyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-butylsulfanylethyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22232485
Molecular FormulaC24H39NO6S
Molecular Weight469.64 g/mol
Exact Mass469.25
IUPAC Name3-[4-[2-[2-butylsulfanylethyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OCC(C)C
InChIInChI=1S/C24H39NO6S/c1-5-7-15-32-16-13-25(24(28)31-18-19(3)4)12-14-30-21-10-8-20(9-11-21)17-22(23(26)27)29-6-2/h8-11,19,22H,5-7,12-18H2,1-4H3,(H,26,27)
InChIKeyZPJZKSOMSDEQFI-UHFFFAOYSA-N
XLogP4.73
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 54.73
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

3-[4-[2-[2-butylsulfanylethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233185
3-[4-[2-[2-butylsulfanylethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234097
2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid
CID 22231881
3-[4-[2-[2-butylsulfanylethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232193
3-[4-[2-[butoxycarbonyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230559
2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid
CID 22231377
2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22230079
3-[4-[2-[2-butylsulfanylethyl(cyclohexylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234257
2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid
CID 22233587
3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233122
2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid
CID 22231869
3-[4-[2-[2-butylsulfanylethyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233712

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-butylsulfanylethyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[2-butylsulfanylethyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232485) is 3-[4-[2-[2-butylsulfanylethyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[2-butylsulfanylethyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[2-butylsulfanylethyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OCC(C)C.
What is the InChIKey of 3-[4-[2-[2-butylsulfanylethyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is ZPJZKSOMSDEQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO6S/c1-5-7-15-32-16-13-25(24(28)31-18-19(3)4)12-14-30-21-10-8-20(9-11-21)17-22(23(26)27)29-6-2/h8-11,19,22H,5-7,12-18H2,1-4H3,(H,26,27).
What are the key properties of 3-[4-[2-[2-butylsulfanylethyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[2-butylsulfanylethyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 469.64 g/mol, XLogP of 4.73, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-butylsulfanylethyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).