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

• ChemBase ID: 102102
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C
• Canonical SMILES: CCOC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C
• InChI: InChI=1S/C13H17NO4/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)/t12-/m0/s1
• InChIKey: SKAWDTAMLOJQNK-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: N-acetyltyrosine ethyl ester; ethyl N-acetyl-L-tyrosinate
• Synonyms: N-Acetyl-L-tyrosine ethyl ester monohydrate; ATEE; Ac-Tyr-OEt; N-ACETYL-L-TYROSINE ETHYL ESTER MONOHYDRATE; ACETYL-L-TYROSINE,ETHYL ESTER

Database IDs

• CAS Number: 36546-50-6; 840-97-1
• EC Number: 212-663-5
• MDL Number: MFCD00002389
• Beilstein Number: 2217900
• PubChem SID: 162088043; 24891134
• PubChem CID: 13289

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: 78-81 °C; 80-81°C
• Optical Rotation: [α]20/D +22.6±1°, c = 1% in ethanol

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥99.0% (sum of enantiomers, HPLC)
• Empirical Formula (Hill Notation): C13H17NO4 · H2O

DETAILS

MP Biomedicals - 05206409

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02100156

Chymotrypsin Substrate

Sigma Aldrich - A6751

包装
5, 10, 25 g in poly bottle
Substrates
Substrate for chymotrypsin

Sigma Aldrich - 01530

Other Notes
Widely used substrate for the determination of the esterase activity of chymotrypsin 1,2