3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid

Base Information

• Chemical Name: 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid
• CAS No.: 100845-83-8
• Molecular Formula: C13H17 N O3 S
• Molecular Weight: 267.344
• DSSTox Substance ID: DTXSID60905805
• Nikkaji Number: J387.545H
• Pharos Ligand ID: VDHSGCWDMLNY
• ChEMBL ID: CHEMBL196902
• Mol file: 100845-83-8.mol

Synonyms:SQ 28,603;SQ 28603;SQ-28603

Chemical Property of 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid

Chemical Property:

• Vapor Pressure: 3.34E-12mmHg at 25°C
• Boiling Point: 533.3°Cat760mmHg
• PKA: 4.32±0.10(Predicted)
• Flash Point: 276.3°C
• PSA: 108.69000
• Density: 1.216g/cm³
• LogP: 2.20630
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 267.09291458
• Heavy Atom Count: 18
• Complexity: 277

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC(CS)C(=O)NCCC(=O)O

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