Butanoic acid, 4-((4-cyanophenyl)amino)-4-oxo-3-((trifluoroacetyl)amino)-, (S)-
Basic information
- CAS
39219-30-2- Standard SMILES
N#Cc1ccc(NC(=O)[C@H](CC(=O)O)NC(=O)C(F)(F)F)cc1- InChIKey
KIGAPXNVLOREBY-VIFPVBQESA-N- Molecular formula
- C13H10F3N3O4
- Average molar mass
- 329.23 g/mol
- Monoisotopic mass
- 329.06234029
Names & identifiers
- Preferred name
- Butanoic acid, 4-((4-cyanophenyl)amino)-4-oxo-3-((trifluoroacetyl)amino)-, (S)-
- IUPAC
- (3S)-4-(4-cyanoanilino)-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
Names & synonyms
BRN 2779992BUTANOIC ACID, 4-((4-CYANOPHENYL)AMINO)-4-OXO-3-((TRIFLUOROACETYL)AMINO)-, (S)-39219-30-2L-4'-Cyano-3-(2,2,2-trifluoroacetamido)succinanilic acidDTXSID00192474(S)-4-((4-Cyanophenyl)amino)-4-oxo-3-((trifluoroacetyl)amino)butanoic acidRefChem:330862DTXCID10114965CHEMBL131772KIGAPXNVLOREBY-VIFPVBQESA-NN-(4-Cyanophenyl)-N~2~-(trifluoroacetyl)-L-alpha-asparagine
Database identifiers
- CAS
39219-30-2- PubChem CID
- 38247
- DTXSID
DTXSID00192474- ChEMBL
CHEMBL131772
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 518
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Related reactions
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Compound notes
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