3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid

C11H15NO5S — CID 117435629

IUPAC3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid
SMILESCOc1cccc(S(C)(=O)=O)c1C(N)CC(=O)O
InChIInChI=1S/C11H15NO5S/c1-17-8-4-3-5-9(18(2,15)16)11(8)7(12)6-10(13)14/h3-5,7H,6,12H2,1-2H3,(H,13,14)
InChIKeyJXNPMPPRASJKLJ-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.57
Rot. Bonds5

About 3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid

3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid (PubChem CID 117435629) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid
PubChem CID117435629
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid
SMILESCOc1cccc(S(C)(=O)=O)c1C(N)CC(=O)O
InChIInChI=1S/C11H15NO5S/c1-17-8-4-3-5-9(18(2,15)16)11(8)7(12)6-10(13)14/h3-5,7H,6,12H2,1-2H3,(H,13,14)
InChIKeyJXNPMPPRASJKLJ-UHFFFAOYSA-N
XLogP0.57
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-amino-3-(2-methoxy-6-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

3-amino-3-(3-methoxy-2-methylsulfonylphenyl)propanoic acid
CID 117435625
3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid
CID 117385813
3-amino-3-(2-methoxynaphthalen-1-yl)propanoic acid
CID 16642007
3-(2-methoxyphenyl)sulfonylbutanoic acid
CID 61297993
2-[1-(2-methoxy-6-methylsulfonylphenyl)cyclopropyl]acetic acid
CID 117457810
3-(2,6-dimethoxyphenyl)-3-phenylpropanoic acid
CID 175042356
3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid
CID 117431226
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053
(3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 124514694
(3S)-3-amino-3-[3-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 135366920
3-[2,6-bis(methylsulfonyl)phenyl]pentanediamide
CID 20546233

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid (CID 117435629) is 3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid is COc1cccc(S(C)(=O)=O)c1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid?
The InChIKey is JXNPMPPRASJKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-17-8-4-3-5-9(18(2,15)16)11(8)7(12)6-10(13)14/h3-5,7H,6,12H2,1-2H3,(H,13,14).
What are the key properties of 3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid?
3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid has a molecular weight of 273.31 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117435629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).