3-amino-3-thiophen-2-ylpropanoic acid;methanesulfonic acid

C8H13NO5S2 — CID 87900961

IUPAC3-amino-3-thiophen-2-ylpropanoic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(CC(=O)O)c1cccs1
InChIInChI=1S/C7H9NO2S.CH4O3S/c8-5(4-7(9)10)6-2-1-3-11-6;1-5(2,3)4/h1-3,5H,4,8H2,(H,9,10);1H3,(H,2,3,4)
InChIKeyXXIGTHUSHHHSFD-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.73
Rot. Bonds3

About 3-amino-3-thiophen-2-ylpropanoic acid;methanesulfonic acid

3-amino-3-thiophen-2-ylpropanoic acid;methanesulfonic acid (PubChem CID 87900961) has the molecular formula C8H13NO5S2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-amino-3-thiophen-2-ylpropanoic acid;methanesulfonic acid.

Molecular Properties

Compound Name3-amino-3-thiophen-2-ylpropanoic acid;methanesulfonic acid
PubChem CID87900961
Molecular FormulaC8H13NO5S2
Molecular Weight267.33 g/mol
Exact Mass267.02
IUPAC Name3-amino-3-thiophen-2-ylpropanoic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(CC(=O)O)c1cccs1
InChIInChI=1S/C7H9NO2S.CH4O3S/c8-5(4-7(9)10)6-2-1-3-11-6;1-5(2,3)4/h1-3,5H,4,8H2,(H,9,10);1H3,(H,2,3,4)
InChIKeyXXIGTHUSHHHSFD-UHFFFAOYSA-N
XLogP0.73
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-amino-3-thiophen-2-ylpropanoic acid;methanesulfonic acid 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 3-amino-3-thiophen-2-ylpropanoic acid;methanesulfonic acid?
The IUPAC name of 3-amino-3-thiophen-2-ylpropanoic acid;methanesulfonic acid (CID 87900961) is 3-amino-3-thiophen-2-ylpropanoic acid;methanesulfonic acid.
What is the SMILES notation for 3-amino-3-thiophen-2-ylpropanoic acid;methanesulfonic acid?
The canonical SMILES for 3-amino-3-thiophen-2-ylpropanoic acid;methanesulfonic acid is CS(=O)(=O)O.NC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-amino-3-thiophen-2-ylpropanoic acid;methanesulfonic acid?
The InChIKey is XXIGTHUSHHHSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S.CH4O3S/c8-5(4-7(9)10)6-2-1-3-11-6;1-5(2,3)4/h1-3,5H,4,8H2,(H,9,10);1H3,(H,2,3,4).
What are the key properties of 3-amino-3-thiophen-2-ylpropanoic acid;methanesulfonic acid?
3-amino-3-thiophen-2-ylpropanoic acid;methanesulfonic acid has a molecular weight of 267.33 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-thiophen-2-ylpropanoic acid;methanesulfonic acid is sourced from PubChem (CID 87900961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).