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

• ChemBase ID: 133646
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: c1ccc(cc1)C(=O)NC(Cc1ccc(cc1)O)C(=O)N
• Canonical SMILES: NC(=O)C(NC(=O)c1ccccc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C16H16N2O3/c17-15(20)14(10-11-6-8-13(19)9-7-11)18-16(21)12-4-2-1-3-5-12/h1-9,14,19H,10H2,(H2,17,20)(H,18,21)
• InChIKey: QYBPBEKJXBRSGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-2-(phenylformamido)propanamide
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-2-(phenylformamido)propanamide
• Synonyms: N-Benzoyl-L-tyrosinamide

Database IDs

• CAS Number: 58690-81-6
• EC Number: 261-392-9
• MDL Number: MFCD00020199
• PubChem SID: 24891886; 162227923
• PubChem CID: 93881

CALCULATED PROPERTIES

• Acid pKa: 9.503956
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6400853
• LogD (pH = 7.4): 1.636743
• Log P: 1.6401281
• Molar Refractivity: 79.0337 cm^3
• Polarizability: 30.095009 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• 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