ethyl 2-acetamido-3-(4-hydroxy-3,5-dinitrophenyl)propanoate

• ChemBase ID: 133218
• Molecular Formular: C13H15N3O8
• Molecular Mass: 341.2735
• Monoisotopic Mass: 341.08591446
• SMILES: CCOC(=O)C(Cc1cc(c(c(c1)[N+](=O)[O-])O)[N+](=O)[O-])NC(=O)C
• Canonical SMILES: CCOC(=O)C(Cc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O)NC(=O)C
• InChI: InChI=1S/C13H15N3O8/c1-3-24-13(19)9(14-7(2)17)4-8-5-10(15(20)21)12(18)11(6-8)16(22)23/h5-6,9,18H,3-4H2,1-2H3,(H,14,17)
• InChIKey: SJSFXFJUJDOSND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetamido-3-(4-hydroxy-3,5-dinitrophenyl)propanoate
• IUPAC Traditional name: ethyl 2-acetamido-3-(4-hydroxy-3,5-dinitrophenyl)propanoate
• Synonyms: N-Acetyl-3,5-dinitro-L-tyrosine ethyl ester

Database IDs

• CAS Number: 29358-99-4
• MDL Number: MFCD00024238
• PubChem SID: 24891272; 162227495
• PubChem CID: 538795

CALCULATED PROPERTIES

• Acid pKa: 3.5951407
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6022425
• LogD (pH = 7.4): -0.8640215
• Log P: 0.97556674
• Molar Refractivity: 80.7081 cm^3
• Polarizability: 29.869602 Å^3
• Polar Surface Area: 167.27 Å^2
• Rotatable Bonds: 8
• 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