chempirical

tert-Butyl alaninate hydrochloride

C7H16ClNO2CAS 13404-22-3181.66 g/mol

Open in Covalent MOL file
H2NOOHCl
EsterPrimary amine

Properties

Molecular formula
C7H16ClNO2
Molar mass
181.66 g/mol
Exact mass
181.0870 Da
Melting point
168 °C (decomposes)
logP
1.10Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1
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
13404-22-3
SMILES
C[C@H](N)C(=O)OC(C)(C)C.Cl
InChIKey
WIQIWPPQGWGVHD-JEDNCBNOSA-N
InChI
InChI=1S/C7H15NO2.ClH/c1-5(8)6(9)10-7(2,3)4;/h5H,8H2,1-4H3;1H/t5-;/m0./s1

Weigh it out

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

Names and synonyms

10 names
  • L-Alanine tert-butyl ester hydrochloride
  • L-Alanine, 1,1-dimethylethyl ester, hydrochloride (1:1)
  • Alanine, tert-butyl ester, hydrochloride, L-
  • L-Alanine, 1,1-dimethylethyl ester, hydrochloride
  • Alanine tert-butyl ester hydrochloride
  • tert-Butyl L-alaninate hydrochloride
  • tert-Butyl (S)-2-aminopropanoate hydrochloride
  • (S)-2-Aminopropionic acid tert-butyl ester hydrochloride
  • (S)-Alanine tert-butyl ester hydrochloride
  • L-Alanine tert-Butyl ester hydrogen chloride

Work with tert-Butyl alaninate 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-Alanine tert-butyl ester hydrochloride59531-86-1Enantiomer

Similar compounds

tert-Butyl (2S)-2-amino-3-methylbutanoate hydrochloride13518-40-664 % similar H-D-Leu-otbu hcl13081-32-858 % similar L-Leucine tert-butyl ester hydrochloride2748-02-958 % similar (±)-Alanine methyl ester hydrochloride13515-97-458 % similar (R)-2-Aminopropionic acid methyl ester hydrochloride14316-06-458 % similar Alanine methyl ester hydrochloride2491-20-558 % similar L-Alanine isopropyl ester hydrochloride39825-33-756 % similar L-Alanine isopropyl ester hydrochloride62062-65-156 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

(S)-Valine ethyl ester hydrochloride17609-47-1 Methyl isoleucinate hydrochloride18598-74-8 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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