Bromisoval, (S)-
Basic information
- CAS
27109-48-4- Standard SMILES
CC(C)[C@H](Br)C(=O)NC(N)=O- InChIKey
CMCCHHWTTBEZNM-BYPYZUCNSA-N- Molecular formula
- C6H11BrN2O2
- Average molar mass
- 223.07 g/mol
- Monoisotopic mass
- 222.00039
Overview
(S)-bromisoval is a 2-bromo-N-carbamoyl-3-methylbutanamide that has S configuration. It is an enantiomer of a (R)-bromisoval.
Names & identifiers
- Preferred name
- Bromisoval, (S)-
- IUPAC
- (2S)-2-bromo-N-carbamoyl-3-methylbutanamide
- English name
- (S)-2-Bromoisovalerylurea
- Molecular formula
- C6H11BrN2O2
- Molecular weight
- 223.07
Names & synonyms
27109-48-4Bromisoval, (S)-GTJ4Y0JW4D(S)-2-bromoisovalerylureaRefChem:1080175(2s)-2-bromo-n-carbamoyl-3-methylbutanamide(S)-bromisovalD-(2-Bromo-3-methylbutyryl)ureaUNII-GTJ4Y0JW4DUrea, (2-bromo-3-methylbutyryl)-, D-(-)-bromisoval(S)-(-)-bromisoval
Show more names
(S)-Bromoisovalerylurea[(S)-α-Bromoisovaleryl]ureaN-[(S)-2-Bromoisovaleryl]urea[(S)-2-Bromo-3-methylbutanoyl]urea1-[(S)-2-Bromo-3-methylbutanoyl]urea*Methadone Hydrochloride Impurity 15-d3Urea, (2-bromo-3-methylbutyryl)-, L- (8CI)(2S)-2-Bromo-N-carbamoyl-3-methylbutyramideButanamide, N-(aminocarbonyl)-2-bromo-3-methyl-, (S)-
(s)-a-bromoisovaleryl ureaBROMISOVAL, (-)-CHEBI:77045(2S)-N-(AMINOCARBONYL)-2-BROMO-3-METHYLBUTANAMIDE[(S)-alpha-bromo-isovaleryl]ureaUREA, (2-BROMO-3-METHYLBUTYRYL)-, L-Q27146578Butanamide, N-(aminocarbonyl)-2-bromo-3-methyl-, (2S)-
Database identifiers
- CAS
27109-48-4- PubChem CID
- 735997
- ChEBI
CHEBI:77045- UNII
- GTJ4Y0JW4D
- Nikkaji
- J84.387C
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 72.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 170
Physicochemical properties
- Density
- 1.505 · 1.505±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.536 · 10.536±0.70(predicted)
- FDA UNII
- 4 Y0JW4D · GTJ4Y0JW4D
Chemistry & industry
Additional notes
DefinitionChEBI: (S)-bromisoval is a 2-bromo-N-carbamoyl-3-methylbutanamide that has S configuration. It is an enantiomer of a (R)-bromisoval.
Related reactions
0 records
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Compound notes
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