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

C30H34BrNO6S — CID 22233865

IUPAC3-[4-[2-[(4-bromophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCSc2ccccc2)C(=O)Oc2ccc(Br)cc2)cc1)C(=O)O
InChIInChI=1S/C30H34BrNO6S/c1-2-36-28(29(33)34)22-23-10-14-25(15-11-23)37-20-19-32(30(35)38-26-16-12-24(31)13-17-26)18-6-7-21-39-27-8-4-3-5-9-27/h3-5,8-17,28H,2,6-7,18-22H2,1H3,(H,33,34)
InChIKeyINPXGSZMJFLJDE-UHFFFAOYSA-N
MW616.57 g/mol
LogP6.93
Rot. Bonds16

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

3-[4-[2-[(4-bromophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233865) has the molecular formula C30H34BrNO6S and a molecular weight of 616.57 g/mol. Its IUPAC name is 3-[4-[2-[(4-bromophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(4-bromophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22233865
Molecular FormulaC30H34BrNO6S
Molecular Weight616.57 g/mol
Exact Mass615.13
IUPAC Name3-[4-[2-[(4-bromophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCSc2ccccc2)C(=O)Oc2ccc(Br)cc2)cc1)C(=O)O
InChIInChI=1S/C30H34BrNO6S/c1-2-36-28(29(33)34)22-23-10-14-25(15-11-23)37-20-19-32(30(35)38-26-16-12-24(31)13-17-26)18-6-7-21-39-27-8-4-3-5-9-27/h3-5,8-17,28H,2,6-7,18-22H2,1H3,(H,33,34)
InChIKeyINPXGSZMJFLJDE-UHFFFAOYSA-N
XLogP6.93
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.57
LogP ≤ 56.93
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
2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232816
3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230494
3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231617
3-[4-[2-[(4-bromophenoxy)carbonyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233230
2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid
CID 22231869
3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233836
2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid
CID 22232097
2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231575
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231529
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787
2-ethoxy-3-[4-[2-[3-phenylpropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22232435

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(4-bromophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[(4-bromophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233865) is 3-[4-[2-[(4-bromophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[(4-bromophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[(4-bromophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCSc2ccccc2)C(=O)Oc2ccc(Br)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[(4-bromophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is INPXGSZMJFLJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrNO6S/c1-2-36-28(29(33)34)22-23-10-14-25(15-11-23)37-20-19-32(30(35)38-26-16-12-24(31)13-17-26)18-6-7-21-39-27-8-4-3-5-9-27/h3-5,8-17,28H,2,6-7,18-22H2,1H3,(H,33,34).
What are the key properties of 3-[4-[2-[(4-bromophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[(4-bromophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 616.57 g/mol, XLogP of 6.93, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(4-bromophenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).