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

• ChemBase ID: 83994
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: N[C@@H](Cc1ccc(cc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@H](Cc1ccc(cc1)O)N
• InChI: InChI=1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m0/s1
• InChIKey: SBBWEQLNKVHYCX-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 949-67-7; 4089-07-0
• EC Number: 213-442-6
• MDL Number: MFCD00063046; MFCD00063047
• PubChem SID: 162071110; 24900221
• PubChem CID: 70364

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

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95+%