4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid

C24H24N2O4S — CID 20623814

IUPAC4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
SMILESCSCCC(NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C24H24N2O4S/c1-31-13-11-22(24(28)29)26-23(27)20-10-9-17(16-30-19-8-5-12-25-15-19)14-21(20)18-6-3-2-4-7-18/h2-10,12,14-15,22H,11,13,16H2,1H3,(H,26,27)(H,28,29)
InChIKeyDBYCWPJPDHXTCI-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.26
Rot. Bonds10

About 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid

4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid (PubChem CID 20623814) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
PubChem CID20623814
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
SMILESCSCCC(NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C24H24N2O4S/c1-31-13-11-22(24(28)29)26-23(27)20-10-9-17(16-30-19-8-5-12-25-15-19)14-21(20)18-6-3-2-4-7-18/h2-10,12,14-15,22H,11,13,16H2,1H3,(H,26,27)(H,28,29)
InChIKeyDBYCWPJPDHXTCI-UHFFFAOYSA-N
XLogP4.26
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10790381
methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70151510
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid
CID 59926965
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid
CID 20623816
N-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide
CID 20624298
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid
CID 20623821
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid
CID 59927212
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid
CID 20623823
lithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173224846
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
CID 23436089
N-(1-amino-1-hydrazinyl-4-methylsulfanylbutan-2-yl)-2-cyclohexa-1,5-dien-1-yl-4-(pyridin-3-yloxymethyl)benzamide
CID 163944992

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid (CID 20623814) is 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid is CSCCC(NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid?
The InChIKey is DBYCWPJPDHXTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-31-13-11-22(24(28)29)26-23(27)20-10-9-17(16-30-19-8-5-12-25-15-19)14-21(20)18-6-3-2-4-7-18/h2-10,12,14-15,22H,11,13,16H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid?
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid has a molecular weight of 436.53 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 20623814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).