3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid

C12H17NO6S — CID 117488381

IUPAC3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)c(OC)c(S(C)(=O)=O)c1
InChIInChI=1S/C12H17NO6S/c1-18-7-4-8(9(13)6-11(14)15)12(19-2)10(5-7)20(3,16)17/h4-5,9H,6,13H2,1-3H3,(H,14,15)
InChIKeyLGJQBXWZKYXSAZ-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.58
Rot. Bonds6

About 3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid

3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid (PubChem CID 117488381) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid
PubChem CID117488381
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)c(OC)c(S(C)(=O)=O)c1
InChIInChI=1S/C12H17NO6S/c1-18-7-4-8(9(13)6-11(14)15)12(19-2)10(5-7)20(3,16)17/h4-5,9H,6,13H2,1-3H3,(H,14,15)
InChIKeyLGJQBXWZKYXSAZ-UHFFFAOYSA-N
XLogP0.58
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-amino-3-(2,5-dimethoxy-3-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-(2,5-dimethoxy-3-methylsulfonylphenyl)-2-hydroxyacetic acid
CID 117468875
2-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid
CID 117465732
3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid
CID 117350570
1-(2,5-dimethoxy-3-methylsulfonylphenyl)ethanol
CID 117404933
3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid
CID 117431226
3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid
CID 117350564
3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 155888018
3-amino-3-(3-methoxy-2,4-dimethylphenyl)propanoic acid
CID 117319634
3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84800908
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
3-amino-3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid
CID 117443870
3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117445111

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid (CID 117488381) is 3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid is COc1cc(C(N)CC(=O)O)c(OC)c(S(C)(=O)=O)c1.
What is the InChIKey of 3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid?
The InChIKey is LGJQBXWZKYXSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-18-7-4-8(9(13)6-11(14)15)12(19-2)10(5-7)20(3,16)17/h4-5,9H,6,13H2,1-3H3,(H,14,15).
What are the key properties of 3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid?
3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid has a molecular weight of 303.34 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117488381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).