(S)-Valine ethyl ester hydrochloride

C7H16ClNO2CAS 17609-47-1181.66 g/mol

Open in Covalent MOL file
OONH2HCl
EsterPrimary amine

Properties

Molecular formula
C7H16ClNO2
Molar mass
181.66 g/mol
Exact mass
181.0870 Da
Melting point
102–104 °C
logP
0.95Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

Warning
Flammable (GHS02)

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

Identifiers

CAS number
17609-47-1
SMILES
CCOC(=O)[C@@H](N)C(C)C.Cl
InChIKey
PQGVTLQEKCJXKF-RGMNGODLSA-N
InChI
InChI=1S/C7H15NO2.ClH/c1-4-10-7(9)6(8)5(2)3;/h5-6H,4,8H2,1-3H3;1H/t6-;/m0./s1

Weigh it out

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

Names and synonyms

5 names
  • L-Valine, ethyl ester, hydrochloride
  • L-Valine, ethyl ester, hydrochloride (1:1)
  • Valine, ethyl ester, hydrochloride, L-
  • Valine ethyl ester hydrochloride
  • Ethyl L-valinate hydrochloride

Work with (S)-Valine ethyl 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 ethyl ester hydrochloride23358-42-1Stereo not defined

Similar compounds

Ethyl 2-amino-3-methylvalerate hydrochloride56782-52-669 % similar (S)-Alanine ethyl ester hydrochloride1115-59-964 % similar DL-α-Alanine ethyl ester hydrochloride617-27-664 % similar H-D-Ala-oet hcl6331-09-564 % similar Diethyl aminomalonate hydrochloride13433-00-663 % similar Methyl D-valinate hydrochloride21685-47-261 % similar Methyl DL-valinate hydrochloride5619-05-661 % similar Methyl L-valinate hydrochloride6306-52-161 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl alaninate hydrochloride13404-22-3 Methyl isoleucinate hydrochloride18598-74-8 L-Beta-homoisoleucine hydrochloride219310-10-8 N-Me-val-ome hcl3339-44-4 L-Norvaline, ethyl ester, hydrochloride (1:1)40918-51-2 Sarcosine t-butyl ester hydrochloride5616-81-9 D-Leucine methyl ester hydrochloride5845-53-4

Elsewhere

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