N-Acetyl-3,5-diiodo-L-tyrosine ethyl ester

C13H15I2NO4CAS 21959-36-4503.07 g/mol

Open in Covalent MOL file
OOIOHIHNO
AmideAryl halideEsterPhenol

Properties

Molecular formula
C13H15I2NO4
Molar mass
503.07 g/mol
Exact mass
502.9091 Da
logP
2.21Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, P501

Identifiers

CAS number
21959-36-4
SMILES
CCOC(=O)[C@H](CC1=CC(=C(C(=C1)I)O)I)NC(=O)C
InChIKey
BPKHOPGWGZAARI-NSHDSACASA-N
InChI
InChI=1S/C13H15I2NO4/c1-3-20-13(19)11(16-7(2)17)6-8-4-9(14)12(18)10(15)5-8/h4-5,11,18H,3,6H2,1-2H3,(H,16,17)/t11-/m0/s1

Weigh it out

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Work with N-Acetyl-3,5-diiodo-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

Similar compounds

Ethyl N-acetyl-L-tyrosinate hydrate36546-50-662 % similar Boc-3,5-diiodo-L-tyrosine62129-53-747 % similar N-Acetyl-3,5-dinitro-L-tyrosine20767-00-443 % similar Fmoc-tyr(3,5-I2)-OH103213-31-642 % similar N-Acetyl-3,5-diiodo-L-tyrosine1027-28-741 % similar 3',5'-Diiodo-L-tyrosine300-39-041 % similar 3 5-Diiodo-L-tyrosine dihydrate 9818835-59-139 % similar 3,5-Diiodo-L-tyrosine dihydrate312693-60-039 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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