N-Acetyl-L-tyrosine ethyl ester
Basic information
- CAS
36546-50-6- Standard SMILES
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O- InChIKey
SKAWDTAMLOJQNK-LBPRGKRZSA-N- Molecular formula
- C13H17NO4
- Average molar mass
- 251.28 g/mol
- Monoisotopic mass
- 251.11575802
Overview
Ethyl N-acetyl-L-tyrosinate is an L-tyrosine derivative that is the ethyl ester of N-acetyltyrosine. It is a member of acetamides, an ethyl ester, a L-tyrosine derivative and a member of phenols.
Names & identifiers
- Preferred name
- N-Acetyl-L-tyrosine ethyl ester
- IUPAC
- ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate
- English name
- Ethyl N-acetyl-L-tyrosinate hydrate
- Molecular formula
- C13H19NO5
- Molecular weight
- 269.29
Names & synonyms
840-97-1Ac-Tyr-OEtEthyl N-acetyl-L-tyrosinateN-ACETYL-L-TYROSINE ETHYL ESTEREthyl N-alpha-acetyl-tyrosinateCHEBI:28828DTXSID20877256RefChem:798167DTXCID201015335212-663-5ATEEethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate
Show more names
N-ACETYL-L-TYROSINE ETHYL ESTER MONOHYDRATEAc-Tyr-OEt HAC-TYR-OET H2ON-Ac-L-Tyr-OEt-tyrosine ethyLATEE MONOHYDRATEN-Ac-Tyr-OEt·H2ON-Ac-L-Tyr-OEt·H2ON-Acetyl-L-Tyr-OEt
(S)-Ethyl 2-acetamido-3-(4-hydroxyphenyl)propanoateL-Tyrosine, N-acetyl-, ethyl esterL-ATEEEthyl acetyl-l-tyrosinateMFCD00002389MFCD00149093NSC 64725NSC 87506
Database identifiers
- CAS
36546-50-6、840-97-1- PubChem CID
- 13289
- DTXSID
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 285
Physicochemical properties
- Melting point
- 80 · 80-81 °C(lit.)
- storage temp.
- -20 °C · -20°C
- solubility
- soluble in Methanol
- form
- Crystalline Powder
- color
- White
- optical activity
- Consistent with structure
- Sensitive
- Hygroscopic
- BRN
- 2217900 · 2217900
- 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
- YIVZYFDBEPMPNL-LBPRGKRZSA-N
- SMILES
- CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
- CAS DataBase Reference
- 36546 · 36546-50-6(CAS DataBase Reference)
- UNSPSC Code
- 12352209 · 12352209
- NACRES
- 26 · NA.26
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- F
- 10-21
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- Yes
- hs_code
- 29242995
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25-36-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationL-Tyrosine, N-acetyl-, ethyl ester: INACTIVE
Applications
UsesN-Acetyl-L-tyrosine ethyl ester monohydrate has been used: as a substrate in transesterification reactions with 1 M propan-1-ol catalyzed by Carlsberg protease protein-coated microcrystals(PCMC)to test the performance of subtilisin Carlsberg protein-coated microcrystals (PCMC) as a substrate for cross-linked crystals (CLECs) of subtilisin activity screening
Additional notes
DefinitionChEBI: ATEE is a tyrosine derivative.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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