ethyl 2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoate

• ChemBase ID: 132221
• Molecular Formular: C13H16N2O6
• Molecular Mass: 296.27594
• Monoisotopic Mass: 296.10083624
• SMILES: CCOC(=O)C(Cc1ccc(c(c1)[N+](=O)[O-])O)NC(=O)C
• Canonical SMILES: CCOC(=O)C(Cc1ccc(c(c1)[N+](=O)[O-])O)NC(=O)C
• InChI: InChI=1S/C13H16N2O6/c1-3-21-13(18)10(14-8(2)16)6-9-4-5-12(17)11(7-9)15(19)20/h4-5,7,10,17H,3,6H2,1-2H3,(H,14,16)
• InChIKey: VFDMIQARHVLPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoate
• IUPAC Traditional name: ethyl 2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoate
• Synonyms: N-Acetyl-L-3-nitrotyrosine ethyl ester

Database IDs

• CAS Number: 40642-95-3
• MDL Number: MFCD00057592
• PubChem SID: 24890678; 162226498
• PubChem CID: 4168453

CALCULATED PROPERTIES

• Acid pKa: 6.3944287
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.983976
• LogD (pH = 7.4): 0.02836818
• Log P: 1.0355825
• Molar Refractivity: 73.3834 cm^3
• Polarizability: 27.814013 Å^3
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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