ethyl 2-acetamido-3-phenylpropanoate

• ChemBase ID: 134261
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: CCOC(=O)C(Cc1ccccc1)NC(=O)C
• Canonical SMILES: CCOC(=O)C(Cc1ccccc1)NC(=O)C
• InChI: InChI=1S/C13H17NO3/c1-3-17-13(16)12(14-10(2)15)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,14,15)
• InChIKey: YIVZYFDBEPMPNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetamido-3-phenylpropanoate
• IUPAC Traditional name: ethyl 2-acetamido-3-phenylpropanoate
• Synonyms: N-Acetyl-L-phenylalanine ethyl ester

Database IDs

• CAS Number: 2361-96-8
• EC Number: 219-108-6
• MDL Number: MFCD00026885
• PubChem SID: 162228538; 24890840
• PubChem CID: 600541

CALCULATED PROPERTIES

• Acid pKa: 12.595008
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3991636
• LogD (pH = 7.4): 1.3991612
• Log P: 1.3991637
• Molar Refractivity: 64.0778 cm^3
• Polarizability: 25.196188 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• 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: 2-8°C