ethyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride

• ChemBase ID: 119939
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: C(=O)([C@H](Cc1ccc(cc1)O)N)OCC.Cl
• Canonical SMILES: CCOC(=O)[C@H](Cc1ccc(cc1)O)N.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8;/h3-6,10,13H,2,7,12H2,1H3;1H
• InChIKey: BQULAXAVRFIAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride
• IUPAC Traditional name: L-tyrosine, ethyl ester hydrochloride
• Synonyms: (S)-ethyl 2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride

Database IDs

• PubChem SID: 162108036
• PubChem CID: 2724939

CALCULATED PROPERTIES

• Acid pKa: 9.505286
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.21545488
• LogD (pH = 7.4): 1.1307226
• Log P: 1.2767518
• Molar Refractivity: 56.6149 cm^3
• Polarizability: 22.433064 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds