2-(aminomethyl)-2-(4-methylphenyl)-4-methylsulfonylbutanoic acid

C13H19NO4S — CID 106509272

IUPAC2-(aminomethyl)-2-(4-methylphenyl)-4-methylsulfonylbutanoic acid
SMILESCc1ccc(C(CN)(CCS(C)(=O)=O)C(=O)O)cc1
InChIInChI=1S/C13H19NO4S/c1-10-3-5-11(6-4-10)13(9-14,12(15)16)7-8-19(2,17)18/h3-6H,7-9,14H2,1-2H3,(H,15,16)
InChIKeyLEESCEJLRUQDRS-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.71
Rot. Bonds6

About 2-(aminomethyl)-2-(4-methylphenyl)-4-methylsulfonylbutanoic acid

2-(aminomethyl)-2-(4-methylphenyl)-4-methylsulfonylbutanoic acid (PubChem CID 106509272) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(4-methylphenyl)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(4-methylphenyl)-4-methylsulfonylbutanoic acid
PubChem CID106509272
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name2-(aminomethyl)-2-(4-methylphenyl)-4-methylsulfonylbutanoic acid
SMILESCc1ccc(C(CN)(CCS(C)(=O)=O)C(=O)O)cc1
InChIInChI=1S/C13H19NO4S/c1-10-3-5-11(6-4-10)13(9-14,12(15)16)7-8-19(2,17)18/h3-6H,7-9,14H2,1-2H3,(H,15,16)
InChIKeyLEESCEJLRUQDRS-UHFFFAOYSA-N
XLogP0.71
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-2-(4-fluorophenyl)-5-methylsulfonylpentanoic acid
CID 106490929
2-(aminomethyl)-5-hydroxy-2-(4-methylphenyl)pentanoic acid
CID 106509245
2-(aminomethyl)-2-(4-methylphenyl)nonanoic acid
CID 106509238
2-(aminomethyl)-2-(4-methylphenyl)octanoic acid
CID 106509248
2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid
CID 106509226
2-(aminomethyl)-2-(4-methylphenyl)-4-pyridin-3-ylbutanoic acid
CID 106509251
methyl 2-(aminomethyl)-2-(4-methylphenyl)pentanoate
CID 106509339
2-(aminomethyl)-2-(4-methylphenyl)-3-(3-methyl-2-pyridinyl)propanoic acid
CID 106509265
2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid
CID 106490980
methyl 2-(aminomethyl)-5,5-dimethyl-2-(4-methylphenyl)hexanoate
CID 106509351
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate
CID 106490287
2-(aminomethyl)-2-(4-fluorophenyl)nonanoic acid
CID 106490906

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(4-methylphenyl)-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(4-methylphenyl)-4-methylsulfonylbutanoic acid (CID 106509272) is 2-(aminomethyl)-2-(4-methylphenyl)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(4-methylphenyl)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(4-methylphenyl)-4-methylsulfonylbutanoic acid is Cc1ccc(C(CN)(CCS(C)(=O)=O)C(=O)O)cc1.
What is the InChIKey of 2-(aminomethyl)-2-(4-methylphenyl)-4-methylsulfonylbutanoic acid?
The InChIKey is LEESCEJLRUQDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-10-3-5-11(6-4-10)13(9-14,12(15)16)7-8-19(2,17)18/h3-6H,7-9,14H2,1-2H3,(H,15,16).
What are the key properties of 2-(aminomethyl)-2-(4-methylphenyl)-4-methylsulfonylbutanoic acid?
2-(aminomethyl)-2-(4-methylphenyl)-4-methylsulfonylbutanoic acid has a molecular weight of 285.37 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(4-methylphenyl)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 106509272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).