Ethyl N-acetyl-L-tyrosinate hydrate

C₁₃H₁₉NO₅CAS 36546-50-6269.30 g/mol

Open in Covalent MOL file

Amide Ester Phenol

Properties

Molecular formula: C₁₃H₁₉NO₅
Molar mass: 269.30 g/mol
Exact mass: 269.1263 Da
logP: 0.18Crippen estimate
Polar surface area: 107.1 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 5
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

36546-50-6

SMILES

CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C.O

InChIKey

YWAVLHZJMWEYTA-YDALLXLXSA-N

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

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Names and synonyms

1 names

N-Acetyl-L-tyrosine ethyl ester monohydrate

Work with Ethyl N-acetyl-L-tyrosinate hydrate

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.

N-Acetyl-L-tyrosine ethyl ester840-97-1Anhydrous

Similar compounds

N-Acetyl-3,5-diiodo-L-tyrosine ethyl ester21959-36-462 % similar L-Tyrosine ethyl ester949-67-756 % similar D-Tyrosine, ethyl ester, hydrochloride (1:1)23234-43-753 % similar Ethyl L-tyrosinate hydrochloride4089-07-053 % similar Acetyl dipeptide-1 cetyl ester196604-48-549 % similar N-Benzoyl-L-tyrosine ethyl ester3483-82-748 % similar Boc-tyr-obzl19391-35-647 % similar Boc-tyr-OMe4326-36-746 % similar

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

Elsewhere

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