2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid

C11H15NO4S — CID 65442837

IUPAC2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid
SMILESCc1ccc(C)c(S(=O)(=O)CC(N)C(=O)O)c1
InChIInChI=1S/C11H15NO4S/c1-7-3-4-8(2)10(5-7)17(15,16)6-9(12)11(13)14/h3-5,9H,6,12H2,1-2H3,(H,13,14)
InChIKeyFPLQYVBFOYBQBD-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.49
Rot. Bonds4

About 2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid

2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid (PubChem CID 65442837) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid
PubChem CID65442837
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid
SMILESCc1ccc(C)c(S(=O)(=O)CC(N)C(=O)O)c1
InChIInChI=1S/C11H15NO4S/c1-7-3-4-8(2)10(5-7)17(15,16)6-9(12)11(13)14/h3-5,9H,6,12H2,1-2H3,(H,13,14)
InChIKeyFPLQYVBFOYBQBD-UHFFFAOYSA-N
XLogP0.49
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-amine
CID 64640442
(2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid
CID 86738996
1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one
CID 64643299
4-(2,5-dimethylphenyl)sulfonyl-3-(methylamino)butan-1-ol
CID 64898403
(2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 94767216
2-(2,5-dimethylphenyl)sulfonyl-3-methylbutanoic acid
CID 43120494
2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid
CID 65443030
1-(2,5-dimethylphenyl)sulfonyl-N-ethylbutan-2-amine
CID 64640615
2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride
CID 126459934
4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 43084160
(2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 28828841
2-[(2,5-dimethylphenyl)sulfonylamino]acetamide
CID 9189431

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid?
The IUPAC name of 2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid (CID 65442837) is 2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid.
What is the SMILES notation for 2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid?
The canonical SMILES for 2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid is Cc1ccc(C)c(S(=O)(=O)CC(N)C(=O)O)c1.
What is the InChIKey of 2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid?
The InChIKey is FPLQYVBFOYBQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-7-3-4-8(2)10(5-7)17(15,16)6-9(12)11(13)14/h3-5,9H,6,12H2,1-2H3,(H,13,14).
What are the key properties of 2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid?
2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid has a molecular weight of 257.31 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid is sourced from PubChem (CID 65442837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).