(2S,3S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(sulfoamino)butanoic acid

Base Information

• Chemical Name: (2S,3S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(sulfoamino)butanoic acid
• CAS No.: 87500-74-1
• Molecular Formula: C13H19N5O9S2
• Molecular Weight: 453.4481
• Hs Code.: 2934100000
• UNII: 7O397SYG7R
• Nikkaji Number: J453.025J
• Wikidata: Q76309620
• Metabolomics Workbench ID: 62337
• Mol file: 87500-74-1.mol

Synonyms:SQ 26992;SQ-26,992

Chemical Property of (2S,3S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(sulfoamino)butanoic acid

Chemical Property:

• Melting Point: >182°C (dec.)
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 271.44000
• Density: 1.76g/cm³
• LogP: 0.90160
• Storage Temp.: -20°C Freezer, Under Inert Atmosphere
• Solubility.: DMSO (Slightly), Methanol (Slightly), Water (Slightly)
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 10
• Exact Mass: 453.06241955
• Heavy Atom Count: 29
• Complexity: 780

Purity/Quality:

98%Min ^*data from raw suppliers

(2S,3S)-2-[[(2Z)-2-(2-Amino-4-thiazolyl)-2-[(1-carboxy-1-methylethoxy)imino]acetyl]amino]-3-(sulfoamino)butanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(C(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C1=CSC(=N1)N)NS(=O)(=O)O
• Isomeric SMILES: C[C@@H]([C@@H](C(=O)O)NC(=O)/C(=N\OC(C)(C)C(=O)O)/C1=CSC(=N1)N)NS(=O)(=O)O
• Uses: An metabolite of Aztreonam (A965200), the first totally synthetic monocyclic β-lactam antibiotic.