4-methyl-4-[(4-methylphenyl)methylsulfonylamino]pentanoic acid

C14H21NO4S — CID 122068751

IUPAC4-methyl-4-[(4-methylphenyl)methylsulfonylamino]pentanoic acid
SMILESCc1ccc(CS(=O)(=O)NC(C)(C)CCC(=O)O)cc1
InChIInChI=1S/C14H21NO4S/c1-11-4-6-12(7-5-11)10-20(18,19)15-14(2,3)9-8-13(16)17/h4-7,15H,8-10H2,1-3H3,(H,16,17)
InChIKeyYRXASAULJFZOLN-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.06
Rot. Bonds7

About 4-methyl-4-[(4-methylphenyl)methylsulfonylamino]pentanoic acid

4-methyl-4-[(4-methylphenyl)methylsulfonylamino]pentanoic acid (PubChem CID 122068751) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 4-methyl-4-[(4-methylphenyl)methylsulfonylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[(4-methylphenyl)methylsulfonylamino]pentanoic acid
PubChem CID122068751
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name4-methyl-4-[(4-methylphenyl)methylsulfonylamino]pentanoic acid
SMILESCc1ccc(CS(=O)(=O)NC(C)(C)CCC(=O)O)cc1
InChIInChI=1S/C14H21NO4S/c1-11-4-6-12(7-5-11)10-20(18,19)15-14(2,3)9-8-13(16)17/h4-7,15H,8-10H2,1-3H3,(H,16,17)
InChIKeyYRXASAULJFZOLN-UHFFFAOYSA-N
XLogP2.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid
CID 122068883
3-(benzylsulfonylamino)-3-methylbutanoic acid
CID 64700945
4-[(2-chloro-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068940
4-[(2-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068939
4-methyl-4-[[4-(methylsulfonylmethyl)benzoyl]amino]pentanoic acid
CID 119203601
4-methyl-4-[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid
CID 119204643
4-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]pentanoic acid
CID 62041332
tert-butyl N-[(4-methylphenyl)methylsulfonyl]carbamate
CID 159326280
4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid
CID 119204241
4-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068864
4-[(2,6-dichlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 62044183
4-methyl-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]pentanoic acid
CID 62041566

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(4-methylphenyl)methylsulfonylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[(4-methylphenyl)methylsulfonylamino]pentanoic acid (CID 122068751) is 4-methyl-4-[(4-methylphenyl)methylsulfonylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[(4-methylphenyl)methylsulfonylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[(4-methylphenyl)methylsulfonylamino]pentanoic acid is Cc1ccc(CS(=O)(=O)NC(C)(C)CCC(=O)O)cc1.
What is the InChIKey of 4-methyl-4-[(4-methylphenyl)methylsulfonylamino]pentanoic acid?
The InChIKey is YRXASAULJFZOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-11-4-6-12(7-5-11)10-20(18,19)15-14(2,3)9-8-13(16)17/h4-7,15H,8-10H2,1-3H3,(H,16,17).
What are the key properties of 4-methyl-4-[(4-methylphenyl)methylsulfonylamino]pentanoic acid?
4-methyl-4-[(4-methylphenyl)methylsulfonylamino]pentanoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(4-methylphenyl)methylsulfonylamino]pentanoic acid is sourced from PubChem (CID 122068751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).