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

C11H15NO5S — CID 117435625

IUPAC3-amino-3-(3-methoxy-2-methylsulfonylphenyl)propanoic acid
SMILESCOc1cccc(C(N)CC(=O)O)c1S(C)(=O)=O
InChIInChI=1S/C11H15NO5S/c1-17-9-5-3-4-7(8(12)6-10(13)14)11(9)18(2,15)16/h3-5,8H,6,12H2,1-2H3,(H,13,14)
InChIKeySMZMINNXKPRAPY-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.57
Rot. Bonds5

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

3-amino-3-(3-methoxy-2-methylsulfonylphenyl)propanoic acid (PubChem CID 117435625) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-amino-3-(3-methoxy-2-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-methoxy-2-methylsulfonylphenyl)propanoic acid
PubChem CID117435625
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name3-amino-3-(3-methoxy-2-methylsulfonylphenyl)propanoic acid
SMILESCOc1cccc(C(N)CC(=O)O)c1S(C)(=O)=O
InChIInChI=1S/C11H15NO5S/c1-17-9-5-3-4-7(8(12)6-10(13)14)11(9)18(2,15)16/h3-5,8H,6,12H2,1-2H3,(H,13,14)
InChIKeySMZMINNXKPRAPY-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-(3-methoxy-2-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-(2-methoxy-6-methylsulfonylphenyl)propanoic acid
CID 117435629
(3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid
CID 9152418
3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid
CID 135367082
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
3-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 55297682
3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117350559
3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid
CID 117385813
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
(3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid
CID 130747299
3-amino-3-(2,3-dimethoxyphenyl)propanamide
CID 43147937
3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid
CID 117350570
3-amino-3-(2-hydroxy-3-methoxyphenyl)propanamide
CID 170875664

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-methoxy-2-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-methoxy-2-methylsulfonylphenyl)propanoic acid (CID 117435625) is 3-amino-3-(3-methoxy-2-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-methoxy-2-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-methoxy-2-methylsulfonylphenyl)propanoic acid is COc1cccc(C(N)CC(=O)O)c1S(C)(=O)=O.
What is the InChIKey of 3-amino-3-(3-methoxy-2-methylsulfonylphenyl)propanoic acid?
The InChIKey is SMZMINNXKPRAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-17-9-5-3-4-7(8(12)6-10(13)14)11(9)18(2,15)16/h3-5,8H,6,12H2,1-2H3,(H,13,14).
What are the key properties of 3-amino-3-(3-methoxy-2-methylsulfonylphenyl)propanoic acid?
3-amino-3-(3-methoxy-2-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-(3-methoxy-2-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117435625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).