methyl (2S)-2-acetamido-3-phenylpropanoate

• ChemBase ID: 287054
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: O=C(OC)[C@H](Cc1ccccc1)NC(=O)C
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)C
• InChI: InChI=1S/C12H15NO3/c1-9(14)13-11(12(15)16-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,13,14)/t11-/m0/s1
• InChIKey: IKGHIFGXPVLPFD-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-acetamido-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-acetamido-3-phenylpropanoate
• Synonyms: Methyl N-acetyl-L-phenylalaninate

Database IDs

• CAS Number: 3618-96-0
• MDL Number: MFCD00066060
• PubChem SID: 180672585
• PubChem CID: 704002

CALCULATED PROPERTIES

• Acid pKa: 12.528913
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0423557
• LogD (pH = 7.4): 1.0423528
• Log P: 1.0423557
• Molar Refractivity: 59.3292 cm^3
• Polarizability: 23.358631 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%