Basic information
- CAS
40279-98-9- Standard SMILES
O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1- InChIKey
YYNNRJWNBXEQTP-CQSZACIVSA-N- Molecular formula
- C15H14BrNO4S
- Average molar mass
- 384.2 g/mol
- Monoisotopic mass
- 382.98269103
Names & identifiers
- Preferred name
- N-((4-Bromophenyl)sulfonyl)-D-phenylalanine
- IUPAC
- (2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoic acid
- English name
- (αR)-α-[[(4-Bromophenyl)sulfonyl]amino]benzenepropanoic acid
- Molecular formula
- C15H14BrNO4S
- Molecular weight
- 384.24
Names & synonyms
40279-98-9DTXSID301263092N-[(4-bromophenyl)sulfonyl]-D-phenylalanineN-((4-Bromophenyl)sulfonyl)-D-phenylalanineRefChem:1090693DTXCID601693769CHEMBL49185Propionic acid, 2-(p-bromobenzenesulfonamido)-3-phenyl-, D-D-N-(p-Bromobenzenesulfonyl)-3-phenylalanineALANINE, N-(p-BROMOBENZENESULFONYL)-3-PHENYL-, D-SCHEMBL8839382YYNNRJWNBXEQTP-CQSZACIVSA-N
Show more names
D-Phenylalanine, N-[(4-bromophenyl)sulfonyl]-(αR)-α-[[(4-Bromophenyl)sulfonyl]amino]benzenepropanoic acid
(R)-2-(4-Bromo-benzenesulfonylamino)-3-phenyl-propionic acidBDBM50077156N-(4-Bromobenzene-1-sulfonyl)-D-phenylalanine(R)-2-(4-bromobenzenesulfonylamino)-3-phenylpropanoic acid
Database identifiers
- CAS
40279-98-9- PubChem CID
- 38422
- DTXSID
DTXSID301263092- ChEMBL
CHEMBL49185
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 91.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 462
Physicochemical properties
- Boiling point
- 544.7 · 544.7±60.0 °C(Predicted)
- Density
- 1.568 · 1.568±0.06 g/cm3(Predicted)
- pka
- 3.22 · 3.22±0.10(Predicted)
Related reactions
1 records
Compound notes
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