chempirical

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. Search the SDS library

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

Weigh it out

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

PubChem CAS Common Chemistry NIST WebBook