D-Alanine tert-butyl ester hydrochloride

C7H16ClNO2CAS 59531-86-1181.66 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
logP
1.10Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1
Stereocentres
Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
59531-86-1
SMILES
C[C@@H](N)C(=O)OC(C)(C)C.Cl
InChIKey
WIQIWPPQGWGVHD-NUBCRITNSA-N
InChI
InChI=1S/C7H15NO2.ClH/c1-5(8)6(9)10-7(2,3)4;/h5H,8H2,1-4H3;1H/t5-;/m1./s1

Weigh it out

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

Names and synonyms

5 names
  • D-Alanine, 1,1-dimethylethyl ester, hydrochloride (1:1)
  • D-Alanine, 1,1-dimethylethyl ester, hydrochloride
  • tert-Butyl (R)-2-aminopropanoate hydrochloride
  • tert-Butyl D-alaninate hydrochloride
  • (R)-Alanine tert-butyl ester hydrochloride

Work with D-Alanine tert-butyl 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.

tert-Butyl alaninate hydrochloride13404-22-3Enantiomer

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

Elsewhere

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