3-(4-hydroxyphenyl)-N-(4-nitrophenyl)-2-(phenylformamido)propanamide

• ChemBase ID: 134378
• Molecular Formular: C22H19N3O5
• Molecular Mass: 405.40336
• Monoisotopic Mass: 405.13247072
• SMILES: c1ccc(cc1)C(=O)NC(Cc1ccc(cc1)O)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(C(NC(=O)c1ccccc1)Cc1ccc(cc1)O)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C22H19N3O5/c26-19-12-6-15(7-13-19)14-20(24-21(27)16-4-2-1-3-5-16)22(28)23-17-8-10-18(11-9-17)25(29)30/h1-13,20,26H,14H2,(H,23,28)(H,24,27)
• InChIKey: CJERUMAUMMIPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-(4-nitrophenyl)-2-(phenylformamido)propanamide
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-N-(4-nitrophenyl)-2-(phenylformamido)propanamide
• Synonyms: N-Benzoyl-L-tyrosine p-nitroanilide

Database IDs

• CAS Number: 6154-45-6
• MDL Number: MFCD00038109
• PubChem SID: 162228654; 24891820
• PubChem CID: 570856

CALCULATED PROPERTIES

• Acid pKa: 9.503646
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.821314
• LogD (pH = 7.4): 3.8179693
• Log P: 3.8213568
• Molar Refractivity: 112.8135 cm^3
• Polarizability: 41.556583 Å^3
• Polar Surface Area: 124.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C