(2S)-2-amino-3-(benzylsulfanyl)-N-(4-nitrophenyl)propanamide

• ChemBase ID: 101919
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: [N+](=O)(c1ccc(NC(=O)[C@H](N)CSCc2ccccc2)cc1)[O-]
• Canonical SMILES: N[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CSCc1ccccc1
• InChI: InChI=1S/C16H17N3O3S/c17-15(11-23-10-12-4-2-1-3-5-12)16(20)18-13-6-8-14(9-7-13)19(21)22/h1-9,15H,10-11,17H2,(H,18,20)/t15-/m1/s1
• InChIKey: HOZQMLJHNCMSRC-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(benzylsulfanyl)-N-(4-nitrophenyl)propanamide
• IUPAC Traditional name: (2S)-2-amino-3-(benzylsulfanyl)-N-(4-nitrophenyl)propanamide
• Synonyms: N1-(4-nitrophenyl)-2-amino-3-(benzylthio)propanamide

Database IDs

• CAS Number: 52207-07-5
• MDL Number: MFCD02090610
• PubChem SID: 162088021
• PubChem CID: 2738123

CALCULATED PROPERTIES

• Acid pKa: 12.67021
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.545351
• LogD (pH = 7.4): 2.23782
• Log P: 2.8518312
• Molar Refractivity: 93.1384 cm^3
• Polarizability: 34.93445 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%