2-{[(2-nitrophenyl)sulfanyl]amino}-3-phenylpropanoic acid

• ChemBase ID: 153351
• Molecular Formular: C15H14N2O4S
• Molecular Mass: 318.34766
• Monoisotopic Mass: 318.06742794
• SMILES: c1ccc(cc1)CC(C(=O)O)NSc1ccccc1[N+](=O)[O-]
• Canonical SMILES: OC(=O)C(Cc1ccccc1)NSc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C15H14N2O4S/c18-15(19)12(10-11-6-2-1-3-7-11)16-22-14-9-5-4-8-13(14)17(20)21/h1-9,12,16H,10H2,(H,18,19)
• InChIKey: JPFBMBJXDGJTDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-nitrophenyl)sulfanyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: 2-{[(2-nitrophenyl)sulfanyl]amino}-3-phenylpropanoic acid
• Synonyms: N-(2-Nitrophenylsulfenyl)-L-phenylalanine (dicyclohexylammonium) salt

Database IDs

• CAS Number: 2688-22-4
• MDL Number: MFCD00038489
• PubChem SID: 162247490; 24897777
• PubChem CID: 324003

CALCULATED PROPERTIES

• Acid pKa: 2.2706208
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5274309
• LogD (pH = 7.4): 0.24474053
• Log P: 2.2685602
• Molar Refractivity: 93.3639 cm^3
• Polarizability: 32.396942 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow crystalline

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C15H14N2O4S · C12H23N