(2S)-2-acetamido-3-phenylpropanoic acid

• ChemBase ID: 797222
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)([C@H](Cc1ccccc1)NC(=O)C)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1)NC(=O)C
• InChI: InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
• InChIKey: CBQJSKKFNMDLON-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-phenylpropanoic acid
• IUPAC Traditional name: acetyl-L-phenylalanine
• Synonyms: (S)-2-AcetaMido-3-phenylpropanoic acid

Database IDs

• CAS Number: 2018-61-3

CALCULATED PROPERTIES

• Acid pKa: 4.024368
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.58964
• LogD (pH = 7.4): -2.2484653
• Log P: 0.89646167
• Molar Refractivity: 54.5601 cm^3
• Polarizability: 21.27546 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%