3-[4-[2-[cyclopentylcarbamoyl(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C25H40N2O5S — CID 22231898

IUPAC3-[4-[2-[cyclopentylcarbamoyl(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCSCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)NC1CCCC1
InChIInChI=1S/C25H40N2O5S/c1-3-17-33-18-7-14-27(25(30)26-21-8-5-6-9-21)15-16-32-22-12-10-20(11-13-22)19-23(24(28)29)31-4-2/h10-13,21,23H,3-9,14-19H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyBQYCKDZTNZVHSM-UHFFFAOYSA-N
MW480.67 g/mol
LogP4.59
Rot. Bonds16

About 3-[4-[2-[cyclopentylcarbamoyl(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclopentylcarbamoyl(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231898) has the molecular formula C25H40N2O5S and a molecular weight of 480.67 g/mol. Its IUPAC name is 3-[4-[2-[cyclopentylcarbamoyl(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[cyclopentylcarbamoyl(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22231898
Molecular FormulaC25H40N2O5S
Molecular Weight480.67 g/mol
Exact Mass480.27
IUPAC Name3-[4-[2-[cyclopentylcarbamoyl(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCSCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)NC1CCCC1
InChIInChI=1S/C25H40N2O5S/c1-3-17-33-18-7-14-27(25(30)26-21-8-5-6-9-21)15-16-32-22-12-10-20(11-13-22)19-23(24(28)29)31-4-2/h10-13,21,23H,3-9,14-19H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyBQYCKDZTNZVHSM-UHFFFAOYSA-N
XLogP4.59
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.67
LogP ≤ 54.59
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(cyclohexylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234257
3-[4-[2-[cyclopentylcarbamoyl(4-methylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231822
3-[4-[2-[cyclopentylcarbamoyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230429
3-[4-[2-[cyclopentylcarbamoyl-[4-(3,5-dichlorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229435
3-[4-[2-[cyclopentylcarbamoyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230172
3-[4-[2-[cyclohexylcarbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233671
3-[4-[2-[cyclohexylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230620
3-[4-[2-[cyclopentylcarbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233562
2-ethoxy-3-[4-[2-[(3-methylphenyl)carbamoyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232298
3-[4-[2-[cyclohexylcarbamoyl-[2-(3,3-difluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232238
3-[4-[2-[cyclohexylcarbamoyl-[2-[(3,5-dichlorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234011
3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230083

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclopentylcarbamoyl(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[cyclopentylcarbamoyl(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231898) is 3-[4-[2-[cyclopentylcarbamoyl(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[cyclopentylcarbamoyl(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[cyclopentylcarbamoyl(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCSCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)NC1CCCC1.
What is the InChIKey of 3-[4-[2-[cyclopentylcarbamoyl(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is BQYCKDZTNZVHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O5S/c1-3-17-33-18-7-14-27(25(30)26-21-8-5-6-9-21)15-16-32-22-12-10-20(11-13-22)19-23(24(28)29)31-4-2/h10-13,21,23H,3-9,14-19H2,1-2H3,(H,26,30)(H,28,29).
What are the key properties of 3-[4-[2-[cyclopentylcarbamoyl(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[cyclopentylcarbamoyl(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 480.67 g/mol, XLogP of 4.59, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[cyclopentylcarbamoyl(3-propylsulfanylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).