Orbutopril

Base Information

• Chemical Name: Orbutopril
• CAS No.: 108391-88-4
• Molecular Formula: C20H34 N2 O5
• Molecular Weight: 382.498
• UNII: GFJ8659TQP
• NCI Thesaurus Code: C90629
• Wikidata: Q27279082
• Mol file: 108391-88-4.mol

Synonyms:Orbutopril;108391-88-4;Orbutopril [INN];GFJ8659TQP;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-ethoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]hexanoic acid;UNII-GFJ8659TQP;(2S,3aS,7aS)-1-((S)-N-((S)-1-Carboxypentyl)alanyl)hexahydro-2-indolinecarboxylic acid, 1-ethyl ester;SCHEMBL682340;Q27279082;1H-INDOLE-2-CARBOXYLIC ACID, 1-(2-((1-(ETHOXYCARBONYL)PENTYL)AMINO)-1-OXOPROPYL)OCTAHYDRO-, (2S-(1(R*(R*)),2.ALPHA.,3A.BETA.,7A.BETA.))-

Chemical Property of Orbutopril

Chemical Property:

• PSA: 95.94000
• LogP: 2.65950
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 382.24677219
• Heavy Atom Count: 27
• Complexity: 539

Purity/Quality:

ORBUTOPRIL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O
• Isomeric SMILES: CCCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O

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