chempirical

O-(1,1-Dimethylethyl)-L-threonine 1,1-dimethylethyl ester

C12H25NO3CAS 5854-78-4231.34 g/mol

Open in Covalent MOL file
ONH2OO
EsterEtherPrimary amine

Properties

Molecular formula
C12H25NO3
Molar mass
231.34 g/mol
Exact mass
231.1834 Da
Melting point
74–75 °C
logP
1.86Crippen estimate
Polar surface area
61.5 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
3
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
5854-78-4
SMILES
C[C@@H](OC(C)(C)C)[C@H](N)C(=O)OC(C)(C)C
InChIKey
PPDIUNOGUIAFLV-BDAKNGLRSA-N
InChI
InChI=1S/C12H25NO3/c1-8(15-11(2,3)4)9(13)10(14)16-12(5,6)7/h8-9H,13H2,1-7H3/t8-,9+/m1/s1

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Names and synonyms

5 names
  • L-Threonine, O-(1,1-dimethylethyl)-, 1,1-dimethylethyl ester
  • Butyric acid, 2-amino-3-tert-butoxy-, tert-butyl ester, L-
  • Butyric acid, 2-amino-3-tert-butoxy-, tert-butyl ester
  • O-tert-Butyl-L-threonine tert-butyl ester
  • O-tert-Butylthreonine tert-butyl ester

Work with O-(1,1-Dimethylethyl)-L-threonine 1,1-dimethylethyl ester

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

O-tert-Butyl-L-threonine tert-butyl ester acetate5854-77-378 % similar L-Valine tert-butyl ester13211-31-966 % similar O-(1,1-Dimethylethyl)-L-threonine4378-13-660 % similar L-Alanine tert-butyl ester hydrochloride13404-22-350 % similar D-Alanine tert-butyl ester hydrochloride59531-86-150 % similar 1,1-Dimethylethyl 2-bromopropanoate39149-80-946 % similar H-D-Leu-otbu hcl13081-32-844 % similar 1,1-Dimethylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate154970-45-341 % similar

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

Elsewhere

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