methylsulfonyl (3R)-3-amino-3-thiophen-2-ylpropanoate

C8H11NO4S2 — CID 87900960

IUPACmethylsulfonyl (3R)-3-amino-3-thiophen-2-ylpropanoate
SMILESCS(=O)(=O)OC(=O)C[C@@H](N)c1cccs1
InChIInChI=1S/C8H11NO4S2/c1-15(11,12)13-8(10)5-6(9)7-3-2-4-14-7/h2-4,6H,5,9H2,1H3/t6-/m1/s1
InChIKeyNJHAPYUUWCWUBJ-ZCFIWIBFSA-N
MW249.31 g/mol
LogP0.64
Rot. Bonds4

About methylsulfonyl (3R)-3-amino-3-thiophen-2-ylpropanoate

methylsulfonyl (3R)-3-amino-3-thiophen-2-ylpropanoate (PubChem CID 87900960) has the molecular formula C8H11NO4S2 and a molecular weight of 249.31 g/mol. Its IUPAC name is methylsulfonyl (3R)-3-amino-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethylsulfonyl (3R)-3-amino-3-thiophen-2-ylpropanoate
PubChem CID87900960
Molecular FormulaC8H11NO4S2
Molecular Weight249.31 g/mol
Exact Mass249.01
IUPAC Namemethylsulfonyl (3R)-3-amino-3-thiophen-2-ylpropanoate
SMILESCS(=O)(=O)OC(=O)C[C@@H](N)c1cccs1
InChIInChI=1S/C8H11NO4S2/c1-15(11,12)13-8(10)5-6(9)7-3-2-4-14-7/h2-4,6H,5,9H2,1H3/t6-/m1/s1
InChIKeyNJHAPYUUWCWUBJ-ZCFIWIBFSA-N
XLogP0.64
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methylsulfonyl (3R)-3-amino-3-thiophen-2-ylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl (3R)-3-amino-3-thiophen-2-ylpropanoate?
The IUPAC name of methylsulfonyl (3R)-3-amino-3-thiophen-2-ylpropanoate (CID 87900960) is methylsulfonyl (3R)-3-amino-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methylsulfonyl (3R)-3-amino-3-thiophen-2-ylpropanoate?
The canonical SMILES for methylsulfonyl (3R)-3-amino-3-thiophen-2-ylpropanoate is CS(=O)(=O)OC(=O)C[C@@H](N)c1cccs1.
What is the InChIKey of methylsulfonyl (3R)-3-amino-3-thiophen-2-ylpropanoate?
The InChIKey is NJHAPYUUWCWUBJ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H11NO4S2/c1-15(11,12)13-8(10)5-6(9)7-3-2-4-14-7/h2-4,6H,5,9H2,1H3/t6-/m1/s1.
What are the key properties of methylsulfonyl (3R)-3-amino-3-thiophen-2-ylpropanoate?
methylsulfonyl (3R)-3-amino-3-thiophen-2-ylpropanoate has a molecular weight of 249.31 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl (3R)-3-amino-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 87900960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).