2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid

C11H15NO4S — CID 117396432

IUPAC2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
SMILESCc1cc(S(C)(=O)=O)ccc1CC(N)C(=O)O
InChIInChI=1S/C11H15NO4S/c1-7-5-9(17(2,15)16)4-3-8(7)6-10(12)11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)
InChIKeyMISUXOGUHUYJPI-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.35
Rot. Bonds4

About 2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid

2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid (PubChem CID 117396432) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
PubChem CID117396432
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
SMILESCc1cc(S(C)(=O)=O)ccc1CC(N)C(=O)O
InChIInChI=1S/C11H15NO4S/c1-7-5-9(17(2,15)16)4-3-8(7)6-10(12)11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)
InChIKeyMISUXOGUHUYJPI-UHFFFAOYSA-N
XLogP0.35
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 ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117394358
4-(2-methyl-4-methylsulfonylphenyl)butanoic acid
CID 117394411
2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid
CID 170880204
2-methyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117394355
2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid
CID 21295204
2-amino-3-(2-methylsulfonylphenyl)propanoic acid
CID 117359904
2-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid
CID 84791820
(2S)-2-amino-3-[2-methyl-5-(2-methylpropylsulfamoyl)phenyl]propanoic acid
CID 177279905
(2R)-2-amino-3-(2,3-dimethylphenyl)propanoic acid
CID 73011108
(2S)-2-amino-3-[2-methyl-5-(phenylsulfamoyl)phenyl]propanoic acid;hydrochloride
CID 177279796
2-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130041752
2-amino-3-(5-fluoro-2,4-dimethylphenyl)propanoic acid
CID 84781647

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid (CID 117396432) is 2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid is Cc1cc(S(C)(=O)=O)ccc1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid?
The InChIKey is MISUXOGUHUYJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-7-5-9(17(2,15)16)4-3-8(7)6-10(12)11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14).
What are the key properties of 2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid?
2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid has a molecular weight of 257.31 g/mol, XLogP of 0.35, 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-methyl-4-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117396432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).