4-methyl-5-(4-methylsulfonylanilino)pentanoic acid

C13H19NO4S — CID 82682615

IUPAC4-methyl-5-(4-methylsulfonylanilino)pentanoic acid
SMILESCC(CCC(=O)O)CNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO4S/c1-10(3-8-13(15)16)9-14-11-4-6-12(7-5-11)19(2,17)18/h4-7,10,14H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyUWYPDFFEPLSFGR-UHFFFAOYSA-N
MW285.36 g/mol
LogP2.00
Rot. Bonds7

About 4-methyl-5-(4-methylsulfonylanilino)pentanoic acid

4-methyl-5-(4-methylsulfonylanilino)pentanoic acid (PubChem CID 82682615) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 4-methyl-5-(4-methylsulfonylanilino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-5-(4-methylsulfonylanilino)pentanoic acid
PubChem CID82682615
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name4-methyl-5-(4-methylsulfonylanilino)pentanoic acid
SMILESCC(CCC(=O)O)CNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO4S/c1-10(3-8-13(15)16)9-14-11-4-6-12(7-5-11)19(2,17)18/h4-7,10,14H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyUWYPDFFEPLSFGR-UHFFFAOYSA-N
XLogP2.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine
CID 65035671
N-(2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylaniline
CID 63966797
4-[(4-hydroxy-2-methylbutyl)amino]-N,N-dimethylbenzenesulfonamide
CID 66107751
5-[[5-(dimethylsulfamoyl)-2-pyridinyl]amino]-4-methylpentanoic acid
CID 103340904
N-(2-methylpropyl)-2-(4-methylsulfonylanilino)acetamide
CID 28579456
5-(4-methylsulfonylanilino)-5-oxopentanoic acid
CID 43397158
5-(4-methylsulfonylphenyl)hexanoic acid
CID 112514130
5-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683360
(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid
CID 122050364
N-methyl-2-(4-methylsulfonylanilino)-N-propan-2-ylacetamide
CID 28579520
5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683500
2-(4-methylsulfonylanilino)-1-thiophen-2-ylethanol
CID 60898378

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(4-methylsulfonylanilino)pentanoic acid?
The IUPAC name of 4-methyl-5-(4-methylsulfonylanilino)pentanoic acid (CID 82682615) is 4-methyl-5-(4-methylsulfonylanilino)pentanoic acid.
What is the SMILES notation for 4-methyl-5-(4-methylsulfonylanilino)pentanoic acid?
The canonical SMILES for 4-methyl-5-(4-methylsulfonylanilino)pentanoic acid is CC(CCC(=O)O)CNc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-methyl-5-(4-methylsulfonylanilino)pentanoic acid?
The InChIKey is UWYPDFFEPLSFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-10(3-8-13(15)16)9-14-11-4-6-12(7-5-11)19(2,17)18/h4-7,10,14H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-5-(4-methylsulfonylanilino)pentanoic acid?
4-methyl-5-(4-methylsulfonylanilino)pentanoic acid has a molecular weight of 285.36 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(4-methylsulfonylanilino)pentanoic acid is sourced from PubChem (CID 82682615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).