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

C11H15NO4S — CID 117396464

IUPAC3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid
SMILESCc1cc(C(N)CC(=O)O)ccc1S(C)(=O)=O
InChIInChI=1S/C11H15NO4S/c1-7-5-8(9(12)6-11(13)14)3-4-10(7)17(2,15)16/h3-5,9H,6,12H2,1-2H3,(H,13,14)
InChIKeyXNQFGFKRQPVIDI-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.87
Rot. Bonds4

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

3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid (PubChem CID 117396464) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid
PubChem CID117396464
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid
SMILESCc1cc(C(N)CC(=O)O)ccc1S(C)(=O)=O
InChIInChI=1S/C11H15NO4S/c1-7-5-8(9(12)6-11(13)14)3-4-10(7)17(2,15)16/h3-5,9H,6,12H2,1-2H3,(H,13,14)
InChIKeyXNQFGFKRQPVIDI-UHFFFAOYSA-N
XLogP0.87
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 ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid
CID 117431226
(3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride
CID 162344228
3-amino-3-(3-methylsulfonylphenyl)propanoic acid
CID 117359940
3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
CID 18526009
3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117396460
(3R)-3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900954
3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900838
3-amino-3-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]propanoic acid
CID 117115854
4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid
CID 117471187
5-amino-5-(3,4-dimethylphenyl)-3-methylpentanoic acid
CID 62941465
3-amino-3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid
CID 117443870
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid (CID 117396464) is 3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid is Cc1cc(C(N)CC(=O)O)ccc1S(C)(=O)=O.
What is the InChIKey of 3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid?
The InChIKey is XNQFGFKRQPVIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-7-5-8(9(12)6-11(13)14)3-4-10(7)17(2,15)16/h3-5,9H,6,12H2,1-2H3,(H,13,14).
What are the key properties of 3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid?
3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid has a molecular weight of 257.31 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117396464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).