2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-4-methylsulfanylanilino)ethoxy]phenyl]propanoic acid

C35H36N2O5S — CID 69127298

IUPAC2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-4-methylsulfanylanilino)ethoxy]phenyl]propanoic acid
SMILESCCCC(=O)N(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccc(SC)cc1
InChIInChI=1S/C35H36N2O5S/c1-3-9-33(38)37(27-16-20-29(43-2)21-17-27)22-23-42-28-18-14-25(15-19-28)24-32(35(40)41)36-31-13-8-7-12-30(31)34(39)26-10-5-4-6-11-26/h4-8,10-21,32,36H,3,9,22-24H2,1-2H3,(H,40,41)
InChIKeyZFHNOXNPJZVRHT-UHFFFAOYSA-N
MW596.75 g/mol
LogP6.96
Rot. Bonds15

About 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-4-methylsulfanylanilino)ethoxy]phenyl]propanoic acid

2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-4-methylsulfanylanilino)ethoxy]phenyl]propanoic acid (PubChem CID 69127298) has the molecular formula C35H36N2O5S and a molecular weight of 596.75 g/mol. Its IUPAC name is 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-4-methylsulfanylanilino)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-4-methylsulfanylanilino)ethoxy]phenyl]propanoic acid
PubChem CID69127298
Molecular FormulaC35H36N2O5S
Molecular Weight596.75 g/mol
Exact Mass596.23
IUPAC Name2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-4-methylsulfanylanilino)ethoxy]phenyl]propanoic acid
SMILESCCCC(=O)N(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccc(SC)cc1
InChIInChI=1S/C35H36N2O5S/c1-3-9-33(38)37(27-16-20-29(43-2)21-17-27)22-23-42-28-18-14-25(15-19-28)24-32(35(40)41)36-31-13-8-7-12-30(31)34(39)26-10-5-4-6-11-26/h4-8,10-21,32,36H,3,9,22-24H2,1-2H3,(H,40,41)
InChIKeyZFHNOXNPJZVRHT-UHFFFAOYSA-N
XLogP6.96
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoic acid
CID 69144124
(2S)-2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-3-methoxyanilino)ethoxy]phenyl]propanoic acid
CID 69125912
methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylpropanoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoate
CID 69143008
methyl 2-(2-benzoylanilino)-3-[4-[3-(N-butanoyl-4-chloroanilino)propoxy]phenyl]propanoate
CID 69128256
(2S)-2-(2-benzoylanilino)-3-[4-[3-(3-methyl-N-pentanoylanilino)propoxy]phenyl]propanoic acid
CID 69127618
(2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(hexanoyl)amino]ethoxy]phenyl]propanoic acid
CID 69127645
methyl 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-2-methoxyanilino)ethoxy]phenyl]propanoate
CID 69125657
(2S)-2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(propyl)amino]ethoxy]phenyl]propanoic acid
CID 69127402
methyl 2-(2-benzoylanilino)-3-[4-[2-(4-chloro-N-pent-4-enoylanilino)ethoxy]phenyl]propanoate
CID 69125827
methyl 2-(2-benzoylanilino)-3-[4-[2-[4-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoate
CID 69126460
2-(2-benzoylanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid
CID 69143955
2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(ethyl)amino]ethoxy]phenyl]propanoic acid
CID 69127288

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-4-methylsulfanylanilino)ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-4-methylsulfanylanilino)ethoxy]phenyl]propanoic acid (CID 69127298) is 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-4-methylsulfanylanilino)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-4-methylsulfanylanilino)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-4-methylsulfanylanilino)ethoxy]phenyl]propanoic acid is CCCC(=O)N(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccc(SC)cc1.
What is the InChIKey of 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-4-methylsulfanylanilino)ethoxy]phenyl]propanoic acid?
The InChIKey is ZFHNOXNPJZVRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O5S/c1-3-9-33(38)37(27-16-20-29(43-2)21-17-27)22-23-42-28-18-14-25(15-19-28)24-32(35(40)41)36-31-13-8-7-12-30(31)34(39)26-10-5-4-6-11-26/h4-8,10-21,32,36H,3,9,22-24H2,1-2H3,(H,40,41).
What are the key properties of 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-4-methylsulfanylanilino)ethoxy]phenyl]propanoic acid?
2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-4-methylsulfanylanilino)ethoxy]phenyl]propanoic acid has a molecular weight of 596.75 g/mol, XLogP of 6.96, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-4-methylsulfanylanilino)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69127298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).