4-nitrophenyl 2-acetamido-3-phenylpropanoate

• ChemBase ID: 133514
• Molecular Formular: C17H16N2O5
• Molecular Mass: 328.31934
• Monoisotopic Mass: 328.10592162
• SMILES: CC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(C(Cc1ccccc1)NC(=O)C)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H16N2O5/c1-12(20)18-16(11-13-5-3-2-4-6-13)17(21)24-15-9-7-14(8-10-15)19(22)23/h2-10,16H,11H2,1H3,(H,18,20)
• InChIKey: OBFGGGOSBTXXCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl 2-acetamido-3-phenylpropanoate
• IUPAC Traditional name: 4-nitrophenyl 2-acetamido-3-phenylpropanoate
• Synonyms: N-Acetyl-DL-phenylalanine p-nitrophenyl ester

Database IDs

• CAS Number: 38806-34-7
• EC Number: 254-131-5
• MDL Number: MFCD00038120
• PubChem SID: 162227791; 24890851
• PubChem CID: 348870

CALCULATED PROPERTIES

• Acid pKa: 11.611904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.640298
• LogD (pH = 7.4): 2.6402748
• Log P: 2.6402984
• Molar Refractivity: 86.4315 cm^3
• Polarizability: 32.982655 Å^3
• Polar Surface Area: 101.22 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