L-Threonine benzyl ester hydrochloride

C11H16ClNO3CAS 33645-24-8245.70 g/mol

Open in Covalent MOL file
OOH2NHOHCl
AlcoholEsterPrimary amine

Properties

Molecular formula
C11H16ClNO3
Molar mass
245.70 g/mol
Exact mass
245.0819 Da
logP
0.86Crippen estimate
Polar surface area
72.5 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
4
Stereocentres
R, Sin SMILES atom order

Hazards

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

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Identifiers

CAS number
33645-24-8
SMILES
C[C@H]([C@@H](C(=O)OCC1=CC=CC=C1)N)O.Cl
InChIKey
IDZGTFSDZJVMSD-SCYNACPDSA-N
InChI
InChI=1S/C11H15NO3.ClH/c1-8(13)10(12)11(14)15-7-9-5-3-2-4-6-9;/h2-6,8,10,13H,7,12H2,1H3;1H/t8-,10+;/m1./s1

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Work with L-Threonine benzyl ester hydrochloride

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.

D-Threonine benzyl ester hydrochloride75748-36-6Enantiomer

Similar compounds

L-Valine benzyl ester hydrochloride2462-34-274 % similar Alanine benzyl ester hydrochloride5557-83-565 % similar D-Serine benzyl ester hydrochloride151651-44-459 % similar L-Serine benzyl ester hydrochloride60022-62-059 % similar Benzyl (2S)-2-hydroxypropanoate56777-24-358 % similar Phenylalanine benzyl ester hydrochloride2462-32-058 % similar N-[(Phenylmethoxy)carbonyl]-L-threonine phenylmethyl ester16597-50-556 % similar Benzyl isobutyrate103-28-655 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

O-Benzyl-L-serine methyl ester hydrochloride19525-87-2 D-Tyrosine ethyl ester hydrochloride23234-43-7 Ethyl L-tyrosinate hydrochloride4089-07-0 α-Methyltyrosine methyl ester hydrochloride7361-31-1

Elsewhere

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