4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid

C34H35NO5S — CID 23546295

IUPAC4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
SMILESO=C(O)CCCCN(CCc1ccccc1OCc1ccc(Sc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C34H35NO5S/c36-33(37)12-6-7-22-35(24-26-13-17-29(18-14-26)34(38)39)23-21-28-8-4-5-11-32(28)40-25-27-15-19-31(20-16-27)41-30-9-2-1-3-10-30/h1-5,8-11,13-20H,6-7,12,21-25H2,(H,36,37)(H,38,39)
InChIKeyJKYCWLCAUIVQRZ-UHFFFAOYSA-N
MW569.72 g/mol
LogP7.41
Rot. Bonds16

About 4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid

4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid (PubChem CID 23546295) has the molecular formula C34H35NO5S and a molecular weight of 569.72 g/mol. Its IUPAC name is 4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
PubChem CID23546295
Molecular FormulaC34H35NO5S
Molecular Weight569.72 g/mol
Exact Mass569.22
IUPAC Name4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
SMILESO=C(O)CCCCN(CCc1ccccc1OCc1ccc(Sc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C34H35NO5S/c36-33(37)12-6-7-22-35(24-26-13-17-29(18-14-26)34(38)39)23-21-28-8-4-5-11-32(28)40-25-27-15-19-31(20-16-27)41-30-9-2-1-3-10-30/h1-5,8-11,13-20H,6-7,12,21-25H2,(H,36,37)(H,38,39)
InChIKeyJKYCWLCAUIVQRZ-UHFFFAOYSA-N
XLogP7.41
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.72
LogP ≤ 57.41
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

4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546299
4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546313
4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 72714827
4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546279
4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid
CID 23546291
4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546284
4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
CID 74061629
4-[[4-carboxybutyl-[[2-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
CID 23546310
4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 10188686
4-[[4-carboxybutyl-[2-[2-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride
CID 69244469
4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[[4-(2-methoxyethoxy)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546243
methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
CID 142049590

Frequently Asked Questions

What is the IUPAC name of 4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid (CID 23546295) is 4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid is O=C(O)CCCCN(CCc1ccccc1OCc1ccc(Sc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid?
The InChIKey is JKYCWLCAUIVQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO5S/c36-33(37)12-6-7-22-35(24-26-13-17-29(18-14-26)34(38)39)23-21-28-8-4-5-11-32(28)40-25-27-15-19-31(20-16-27)41-30-9-2-1-3-10-30/h1-5,8-11,13-20H,6-7,12,21-25H2,(H,36,37)(H,38,39).
What are the key properties of 4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid?
4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid has a molecular weight of 569.72 g/mol, XLogP of 7.41, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 23546295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).