L-Valine tert-butyl ester

C₉H₁₉NO₂CAS 13211-31-9173.26 g/mol

Open in Covalent MOL file

Ester Primary amine

Properties

Molecular formula: C₉H₁₉NO₂
Molar mass: 173.26 g/mol
Exact mass: 173.1416 Da
Boiling point: 77–78 °C (at 12 Torr)
logP: 1.31Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

13211-31-9

SMILES

CC(C)[C@H](N)C(=O)OC(C)(C)C

InChIKey

RJBVJBGFJIHJSZ-ZETCQYMHSA-N

InChI

InChI=1S/C9H19NO2/c1-6(2)7(10)8(11)12-9(3,4)5/h6-7H,10H2,1-5H3/t7-/m0/s1

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Names and synonyms

7 names

L-Valine, 1,1-dimethylethyl ester
Valine, tert-butyl ester, L-
Valine tert-butyl ester
(S)-Valine tert-butyl ester
tert-Butyl L-valinate
(S)-tert-Butyl 2-amino-3-methylbutanoate
(S)-2-Amino-3-methylbutanoic acid tert-butyl ester

Work with L-Valine tert-butyl 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-(1,1-Dimethylethyl)-L-threonine 1,1-dimethylethyl ester5854-78-466 % similar L-Alanine tert-butyl ester hydrochloride13404-22-355 % similar D-Alanine tert-butyl ester hydrochloride59531-86-155 % similar O-tert-Butyl-L-threonine tert-butyl ester acetate5854-77-353 % similar Methyl DL-valinate hydrochloride5619-05-652 % similar Methyl L-valinate hydrochloride6306-52-152 % similar Methyl D-valinate hydrochloride7146-15-852 % similar 1,1-Dimethylethyl 2-bromopropanoate39149-80-950 % similar

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

Same formula

(3R,4R)-3-(Aminomethyl)-4,5-dimethylhexanoic acid313651-25-1 1,4-Dihydroxy-2,2,6,6-tetramethylpiperidine3637-10-3 5-[Ethyl(2-hydroxyethyl)amino]-2-pentanone74509-79-8

Elsewhere

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