(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid

Base Information

• Chemical Name: (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid
• CAS No.: 53602-84-9
• Molecular Formula: C12H13 N3 O7
• Molecular Weight: 311.24752
• European Community (EC) Number: 258-657-6
• DSSTox Substance ID: DTXSID20968375
• Nikkaji Number: J228.056F
• Wikidata: Q82951144
• Mol file: 53602-84-9.mol

Synonyms:gamma-glutamyl-3-carboxy-4-nitroanilide;GlucNA

Chemical Property of (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid

Chemical Property:

• Vapor Pressure: 9.54E-20mmHg at 25°C
• Boiling Point: 685.7°Cat760mmHg
• PKA: 2.05±0.25(Predicted)
• Flash Point: 368.5°C
• PSA: 0.00000
• Density: 1.595g/cm³
• LogP: 0.00000
• XLogP3: -2.8
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 311.07534976
• Heavy Atom Count: 22
• Complexity: 462

Purity/Quality:

≥98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=C(C=C1NC(=O)CCC(C(=O)O)N)C(=O)O)[N+](=O)[O-]
• Isomeric SMILES: C1=CC(=C(C=C1NC(=O)CC[C@@H](C(=O)O)N)C(=O)O)[N+](=O)[O-]

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