3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C29H39NO6S — CID 22231617

IUPAC3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCSc2ccccc2)C(=O)OC2CCCC2)cc1)C(=O)O
InChIInChI=1S/C29H39NO6S/c1-2-34-27(28(31)32)22-23-14-16-24(17-15-23)35-20-19-30(29(33)36-25-10-6-7-11-25)18-8-9-21-37-26-12-4-3-5-13-26/h3-5,12-17,25,27H,2,6-11,18-22H2,1H3,(H,31,32)
InChIKeySGMOTDABDFQFBC-UHFFFAOYSA-N
MW529.70 g/mol
LogP6.05
Rot. Bonds16

About 3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231617) has the molecular formula C29H39NO6S and a molecular weight of 529.70 g/mol. Its IUPAC name is 3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22231617
Molecular FormulaC29H39NO6S
Molecular Weight529.70 g/mol
Exact Mass529.25
IUPAC Name3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCSc2ccccc2)C(=O)OC2CCCC2)cc1)C(=O)O
InChIInChI=1S/C29H39NO6S/c1-2-34-27(28(31)32)22-23-14-16-24(17-15-23)35-20-19-30(29(33)36-25-10-6-7-11-25)18-8-9-21-37-26-12-4-3-5-13-26/h3-5,12-17,25,27H,2,6-11,18-22H2,1H3,(H,31,32)
InChIKeySGMOTDABDFQFBC-UHFFFAOYSA-N
XLogP6.05
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.70
LogP ≤ 56.05
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-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233271
2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232816
3-[4-[2-[3-cyclohexylpropyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234016
3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230494
3-[4-[2-[cyclohexyloxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231678
3-[4-[2-[cyclopentyloxycarbonyl-[2-[(4-fluorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230630
3-[4-[2-[cyclopentyloxycarbonyl-[3-[(3,5-dichlorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231663
(2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12001958
2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232267
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231617) is 3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCSc2ccccc2)C(=O)OC2CCCC2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is SGMOTDABDFQFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO6S/c1-2-34-27(28(31)32)22-23-14-16-24(17-15-23)35-20-19-30(29(33)36-25-10-6-7-11-25)18-8-9-21-37-26-12-4-3-5-13-26/h3-5,12-17,25,27H,2,6-11,18-22H2,1H3,(H,31,32).
What are the key properties of 3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 529.70 g/mol, XLogP of 6.05, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).