chempirical

N-Acetyl-L-tyrosine ethyl ester

C13H17NO4CAS 840-97-1251.28 g/mol

Open in Covalent MOL file
OOOHHNO
EsterPhenol

Properties

Molecular formula
C13H17NO4
Molar mass
251.28 g/mol
Exact mass
251.1158 Da
Melting point
96–97 °C
logP
1.84Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
840-97-1
SMILES
CCOC(=O)[C@H](Cc1ccc(O)cc1)N=C(C)O
InChIKey
SKAWDTAMLOJQNK-LBPRGKRZSA-N
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

Weigh it out

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Names and synonyms

12 names
  • L-Tyrosine, N-acetyl-, ethyl ester
  • Tyrosine, N-acetyl-, ethyl ester, L-
  • Acetyltyrosine ethyl ester
  • Ethyl N-acetyl-L-tyrosinate
  • Acetyl-L-tyrosine ethyl ester
  • N-Acetyltyrosine ethyl ester
  • Ethyl acetyltyrosinate
  • (S)-N-Acetyltyrosine ethyl ester
  • ATEE
  • NSC 64725
  • NSC 87506
  • Ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate

Work with N-Acetyl-L-tyrosine ethyl ester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ethyl N-acetyl-L-tyrosinate hydrate36546-50-6Hydrate

Similar compounds

N-Benzoyl-L-tyrosine ethyl ester3483-82-771 % similar N-Acetyl-DL-tyrosine2901-77-167 % similar N-Acetyl-L-tyrosine537-55-367 % similar N-Acetyl-L-tyrosinamide1948-71-658 % similar L-Tyrosine ethyl ester949-67-758 % similar L-Tyrosine N-carboxyanhydride3415-08-556 % similar N-Acetyl-L-tryptophan ethyl ester2382-80-156 % similar D-Tyrosine ethyl ester hydrochloride23234-43-755 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Ethylpyridine-2,3-dicarboxylic acid diethyl ester105151-39-1 Benzyloxycarbonyl-L-valine1149-26-4 Boc-3-aminomethylbenzoic acid117445-22-4 Dipropyl isocinchomeronate136-45-8 Cbz-D-valine1685-33-2 N-((Phenylmethoxy)carbonyl)norvaline21691-43-0 (S)-2-(((Benzyloxy)carbonyl)amino)pentanoic acid21691-44-1 5-(Carbobenzoxyamino)valeric acid23135-50-4

Elsewhere

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