ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate hydrate

• ChemBase ID: 137166
• Molecular Formular: C13H19NO5
• Molecular Mass: 269.29366
• Monoisotopic Mass: 269.12632271
• SMILES: CCOC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C.O
• Canonical SMILES: CCOC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C.O
• InChI: InChI=1S/C13H17NO4.H2O/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10;/h4-7,12,16H,3,8H2,1-2H3,(H,14,15);1H2/t12-;/m0./s1
• InChIKey: YWAVLHZJMWEYTA-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate hydrate
• IUPAC Traditional name: N-acetyltyrosine ethyl ester hydrate; acetyl-L-tyrosine ethyl ester hydrate
• Synonyms: Ac-Tyr-OEt; N-Acetyl-L-tyrosine ethyl ester monohydrate; ATEE; Ethyl N-acetyl-L-tyrosinate hydrate; N-乙酰基-L-酪氨酸乙酯一水合物; N-乙酰基-L-酪氨酸乙酯 一水合物

Database IDs

• CAS Number: 36546-50-6
• EC Number: 212-663-5
• MDL Number: MFCD00149093
• Beilstein Number: 2217900
• PubChem SID: 162231431
• PubChem CID: 2723594

CALCULATED PROPERTIES

• Acid pKa: 9.503202
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0955554
• LogD (pH = 7.4): 1.0922078
• Log P: 1.0955983
• Molar Refractivity: 66.0587 cm^3
• Polarizability: 25.82538 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-81 °C(lit.); 80-81°C
• Optical Rotation: [α]20/D +24.1°, c = 1 in ethanol

Safety Information

• Storage Warning: Hygroscopic
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: 4-(HO)C6H4CH2CH(NHCOCH3)CO2C2H5·H2O