L-Valine benzyl ester hydrochloride

C12H18ClNO2CAS 2462-34-2243.73 g/mol

Open in Covalent MOL file
OOH2NHCl
EsterPrimary amine

Properties

Molecular formula
C12H18ClNO2
Molar mass
243.73 g/mol
Exact mass
243.1026 Da
logP
2.13Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4
Stereocentres
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
2462-34-2
SMILES
CC(C)[C@@H](C(=O)OCC1=CC=CC=C1)N.Cl
InChIKey
ZIUNABFUHGBCMF-MERQFXBCSA-N
InChI
InChI=1S/C12H17NO2.ClH/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;/h3-7,9,11H,8,13H2,1-2H3;1H/t11-;/m0./s1

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Type any one amount. The others follow from the molar mass.

Work with L-Valine 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.

Valine benzyl ester 4-toluenesulfonate16652-76-9Salt

Similar compounds

L-Threonine benzyl ester hydrochloride33645-24-874 % similar D-Threonine benzyl ester hydrochloride75748-36-674 % similar Alanine benzyl ester hydrochloride5557-83-570 % similar Phenylalanine benzyl ester hydrochloride2462-32-062 % similar D-Serine benzyl ester hydrochloride151651-44-459 % similar L-Serine benzyl ester hydrochloride60022-62-059 % similar Benzyl isobutyrate103-28-659 % similar (S)-Valine ethyl ester hydrochloride17609-47-157 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzoylcholine chloride2964-09-2 (1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutane hydrochloride866783-13-3 (S)-Ethyl 2-amino-4-phenylbutanoate hydrochloride90891-21-7

Elsewhere

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