4-amino-2-(2-methylphenyl)sulfonylbutanoic acid

C11H15NO4S — CID 64693402

IUPAC4-amino-2-(2-methylphenyl)sulfonylbutanoic acid
SMILESCc1ccccc1S(=O)(=O)C(CCN)C(=O)O
InChIInChI=1S/C11H15NO4S/c1-8-4-2-3-5-9(8)17(15,16)10(6-7-12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)
InChIKeyQJGWFSZEYSTTQJ-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.57
Rot. Bonds5

About 4-amino-2-(2-methylphenyl)sulfonylbutanoic acid

4-amino-2-(2-methylphenyl)sulfonylbutanoic acid (PubChem CID 64693402) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-amino-2-(2-methylphenyl)sulfonylbutanoic acid.

Molecular Properties

Compound Name4-amino-2-(2-methylphenyl)sulfonylbutanoic acid
PubChem CID64693402
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name4-amino-2-(2-methylphenyl)sulfonylbutanoic acid
SMILESCc1ccccc1S(=O)(=O)C(CCN)C(=O)O
InChIInChI=1S/C11H15NO4S/c1-8-4-2-3-5-9(8)17(15,16)10(6-7-12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)
InChIKeyQJGWFSZEYSTTQJ-UHFFFAOYSA-N
XLogP0.57
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyphenyl)sulfonylpentanoic acid
CID 83037663
4-(2-methylphenyl)sulfonyl-4-phenylbutan-2-one
CID 5340250
N-(1-amino-4,4-dimethylpentan-3-yl)-2-methylbenzenesulfonamide
CID 106357503
2-(2-fluorophenyl)sulfonyl-3-methoxypropanoic acid
CID 103224424
4-amino-2-ethylsulfonylbutanoic acid
CID 64694447
2-(2-methylphenyl)sulfonyloxypentanoic acid
CID 87962042
3-amino-4-(2-methylphenyl)sulfonylbutan-1-ol
CID 64899074
acetic acid;2-methylbenzenesulfonic acid
CID 87469588
4-amino-2-(3-chloro-4-fluorophenyl)sulfonylbutanoic acid
CID 64695885
(2S,3R,4R,5S)-1,6-bis[(2-methylphenyl)sulfonyl]-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 70169630
2-(2-methylphenyl)sulfonylacetamide
CID 47361891
2-(benzenesulfonyl)-4-hydroxybutanoic acid
CID 135331065

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methylphenyl)sulfonylbutanoic acid?
The IUPAC name of 4-amino-2-(2-methylphenyl)sulfonylbutanoic acid (CID 64693402) is 4-amino-2-(2-methylphenyl)sulfonylbutanoic acid.
What is the SMILES notation for 4-amino-2-(2-methylphenyl)sulfonylbutanoic acid?
The canonical SMILES for 4-amino-2-(2-methylphenyl)sulfonylbutanoic acid is Cc1ccccc1S(=O)(=O)C(CCN)C(=O)O.
What is the InChIKey of 4-amino-2-(2-methylphenyl)sulfonylbutanoic acid?
The InChIKey is QJGWFSZEYSTTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-8-4-2-3-5-9(8)17(15,16)10(6-7-12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14).
What are the key properties of 4-amino-2-(2-methylphenyl)sulfonylbutanoic acid?
4-amino-2-(2-methylphenyl)sulfonylbutanoic acid has a molecular weight of 257.31 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-methylphenyl)sulfonylbutanoic acid is sourced from PubChem (CID 64693402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).