Methyl isoleucinate hydrochloride

C7H16ClNO2CAS 18598-74-8181.66 g/mol

Open in Covalent MOL file
NH2OOHCl
EsterPrimary amine

Properties

Molecular formula
C7H16ClNO2
Molar mass
181.66 g/mol
Exact mass
181.0870 Da
Melting point
100.5–101 °C
logP
0.95Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3
Stereocentres
S, 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
18598-74-8
SMILES
CC[C@H](C)[C@H](N)C(=O)OC.Cl
InChIKey
GGTBEWGOPAFTTH-GEMLJDPKSA-N
InChI
InChI=1S/C7H15NO2.ClH/c1-4-5(2)6(8)7(9)10-3;/h5-6H,4,8H2,1-3H3;1H/t5-,6-;/m0./s1

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

Names and synonyms

5 names
  • L-Isoleucine, methyl ester, hydrochloride (1:1)
  • Isoleucine, methyl ester, hydrochloride, L-
  • L-Isoleucine, methyl ester, hydrochloride
  • Isoleucine methyl ester hydrochloride
  • Methyl L-isoleucinate hydrochloride

Work with Methyl isoleucinate 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

Similar compounds

Ethyl 2-amino-3-methylvalerate hydrochloride56782-52-669 % similar L-Isoleucine tert-butyl ester hydrochloride69320-89-466 % similar Methyl D-valinate hydrochloride21685-47-262 % similar Methyl DL-valinate hydrochloride5619-05-662 % similar Methyl L-valinate hydrochloride6306-52-162 % similar Methyl D-valinate hydrochloride7146-15-862 % similar (S)-Methyl 2-aminobutanoate hydrochloride56545-22-360 % similar Methyl D-homoalaninate hcl85774-09-060 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl alaninate hydrochloride13404-22-3 (S)-Valine ethyl ester hydrochloride17609-47-1 L-Beta-homoisoleucine hydrochloride219310-10-8 (±)-Valine ethyl ester hydrochloride23358-42-1 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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