(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 797577
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: N([C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)C
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C
• InChI: InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
• InChIKey: CAHKINHBCWCHCF-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: acetyl-L-tyrosine
• Synonyms: N-Acetyl-L-tyrosine

Database IDs

• CAS Number: 537-55-3

CALCULATED PROPERTIES

• Acid pKa: 3.6702335
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2347076
• LogD (pH = 7.4): -2.727705
• Log P: 0.59289634
• Molar Refractivity: 56.541 cm^3
• Polarizability: 21.92055 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%