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

C23H23N3O4S3 — CID 20623823

IUPAC4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid
SMILESCSCCC(NC(=O)c1ccc(NS(=O)Sc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C23H23N3O4S3/c1-31-13-11-21(23(28)29)25-22(27)19-10-9-17(14-20(19)16-6-3-2-4-7-16)26-33(30)32-18-8-5-12-24-15-18/h2-10,12,14-15,21,26H,11,13H2,1H3,(H,25,27)(H,28,29)
InChIKeyOINHVTMWQUDVMM-UHFFFAOYSA-N
MW501.66 g/mol
LogP4.47
Rot. Bonds11

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

4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid (PubChem CID 20623823) has the molecular formula C23H23N3O4S3 and a molecular weight of 501.66 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid
PubChem CID20623823
Molecular FormulaC23H23N3O4S3
Molecular Weight501.66 g/mol
Exact Mass501.09
IUPAC Name4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid
SMILESCSCCC(NC(=O)c1ccc(NS(=O)Sc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C23H23N3O4S3/c1-31-13-11-21(23(28)29)25-22(27)19-10-9-17(14-20(19)16-6-3-2-4-7-16)26-33(30)32-18-8-5-12-24-15-18/h2-10,12,14-15,21,26H,11,13H2,1H3,(H,25,27)(H,28,29)
InChIKeyOINHVTMWQUDVMM-UHFFFAOYSA-N
XLogP4.47
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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

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Related Compounds

4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid
CID 20623821
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
(2S)-2-[[4-[(1-methylimidazole-2-carbonyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59927098
2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623362
(2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10790381
lithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173224846
methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate
CID 20640664
3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate
CID 23436556
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
CID 11519484
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
CID 23436089
(2R)-2-[(3-hydroxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906495

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid (CID 20623823) is 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid is CSCCC(NC(=O)c1ccc(NS(=O)Sc2cccnc2)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid?
The InChIKey is OINHVTMWQUDVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S3/c1-31-13-11-21(23(28)29)25-22(27)19-10-9-17(14-20(19)16-6-3-2-4-7-16)26-33(30)32-18-8-5-12-24-15-18/h2-10,12,14-15,21,26H,11,13H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid?
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid has a molecular weight of 501.66 g/mol, XLogP of 4.47, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid is sourced from PubChem (CID 20623823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).