Basic information
- CAS
37642-61-8- Standard SMILES
O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1- InChIKey
YYNNRJWNBXEQTP-UHFFFAOYSA-N- Molecular formula
- C15H14BrNO4S
- Average molar mass
- 384.2 g/mol
- Monoisotopic mass
- 382.98269103
Names & identifiers
- Preferred name
- Alanine, N-(p-bromobenzenesulfonyl)-3-phenyl-, DL-
- IUPAC
- 2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoic acid
- English name
- 2-([(4-BROMOPHENYL)SULFONYL]AMINO)-3-PHENYLPROPANOIC ACID
- Molecular formula
- C15H14BrNO4S
- Molecular weight
- 384.25
Names & synonyms
37642-61-8ALANINE, N-(p-BROMOBENZENESULFONYL)-3-PHENYL-, DL-RefChem:10763002-{[(4-bromophenyl)sulfonyl]amino}-3-phenylpropanoic acid2-([(4-bromophenyl)sulfonyl]amino)-3-phenylpropanoic acidMFCD00173012((4-Bromophenyl)sulfonyl)phenylalanine2-(4-Bromophenylsulfonamido)-3-phenylpropanoic acid2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoic acid2-{[(4-Bromophenyl)sulfonyl]amino}-3-phenyl propanoic acidDL-N-(p-Bromobenzenesulfonyl)-3-phenylanine2-(4-bromobenzenesulfonamido)-3-phenylpropanoic acid
Show more names
Phenylalanine, N-[(4-bromophenyl)sulfonyl]-
Propionic acid, 2-(p-bromobenzenesulfonamido)-3-phenyl-, DL-DL-Phenylalanine, N-((4-bromophenyl)sulfonyl)-Oprea1_047364Oprea1_335713SCHEMBL8839386DTXSID00958693YYNNRJWNBXEQTP-UHFFFAOYSA-NAKOS000117175
Database identifiers
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
- Melting point
- 165 · 165-167°C
- 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)
- HazardClass
- IRRITANT
- Toxicity
- 50 · rat,LD50,intraperitoneal,385mg/kg (385mg/kg),Journal of Medicinal Chemistry. Vol. 15, Pg. 1325, 1972.
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- rat,LD50,intraperitoneal,385mg/kg (385mg/kg),Journal of Medicinal Chemistry. Vol. 15, Pg. 1325, 1972.
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers4 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
5 records
Compound notes
Loading…