5-Cdupa

Base Information

• Chemical Name: 5-Cdupa
• CAS No.: 88852-54-4
• Molecular Formula: C27H29 Cl N4 O9 S
• Molecular Weight: 621.06
• DSSTox Substance ID: DTXSID601008530
• Mol file: 88852-54-4.mol

Synonyms:5-CDUPA;6-(2-(3-(5-chloro-3,4-dihydroxybenzoyl)-3-(3-hydroxypropyl)-1-ureido)-2-phenylacetamido)penicillanic acid

Chemical Property of 5-Cdupa

Chemical Property:

• PSA: 229.09000
• Density: 1.61g/cm³
• LogP: 2.64100
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 620.1343774
• Heavy Atom Count: 42
• Complexity: 1070

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N(CCCO)C(=O)C4=CC(=C(C(=C4)Cl)O)O)C(=O)O)C
• Isomeric SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N(CCCO)C(=O)C4=CC(=C(C(=C4)Cl)O)O)C(=O)O)C

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