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

C23H37NO6S — CID 22233185

IUPAC3-[4-[2-[2-butylsulfanylethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OC(C)C
InChIInChI=1S/C23H37NO6S/c1-5-7-15-31-16-13-24(23(27)30-18(3)4)12-14-29-20-10-8-19(9-11-20)17-21(22(25)26)28-6-2/h8-11,18,21H,5-7,12-17H2,1-4H3,(H,25,26)
InChIKeyVBVAJNUDFYPWEV-UHFFFAOYSA-N
MW455.62 g/mol
LogP4.48
Rot. Bonds16

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

3-[4-[2-[2-butylsulfanylethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233185) has the molecular formula C23H37NO6S and a molecular weight of 455.62 g/mol. Its IUPAC name is 3-[4-[2-[2-butylsulfanylethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-butylsulfanylethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22233185
Molecular FormulaC23H37NO6S
Molecular Weight455.62 g/mol
Exact Mass455.23
IUPAC Name3-[4-[2-[2-butylsulfanylethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OC(C)C
InChIInChI=1S/C23H37NO6S/c1-5-7-15-31-16-13-24(23(27)30-18(3)4)12-14-29-20-10-8-19(9-11-20)17-21(22(25)26)28-6-2/h8-11,18,21H,5-7,12-17H2,1-4H3,(H,25,26)
InChIKeyVBVAJNUDFYPWEV-UHFFFAOYSA-N
XLogP4.48
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.48
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-(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(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232485
3-[4-[2-[2-butylsulfanylethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232193
2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232785
3-[4-[2-[2-butylsulfanylethyl-[(4-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233122
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propan-2-yloxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 22234511
2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid
CID 22231869
2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid
CID 22232097
3-[4-[2-[butan-2-yloxycarbonyl(2-butoxyethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234136
3-[4-[2-[2-butylsulfanylethyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233712
3-[4-[2-[2-butylsulfanylethyl(cyclohexylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234257

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-butylsulfanylethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[2-butylsulfanylethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233185) is 3-[4-[2-[2-butylsulfanylethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[2-butylsulfanylethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[2-butylsulfanylethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OC(C)C.
What is the InChIKey of 3-[4-[2-[2-butylsulfanylethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is VBVAJNUDFYPWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO6S/c1-5-7-15-31-16-13-24(23(27)30-18(3)4)12-14-29-20-10-8-19(9-11-20)17-21(22(25)26)28-6-2/h8-11,18,21H,5-7,12-17H2,1-4H3,(H,25,26).
What are the key properties of 3-[4-[2-[2-butylsulfanylethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[2-butylsulfanylethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 455.62 g/mol, XLogP of 4.48, 16 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(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).