tert-Butyl (2S)-2-amino-3-methylbutanoate hydrochloride

C₉H₂₀ClNO₂CAS 13518-40-6209.71 g/mol

Open in Covalent MOL file

Ester Primary amine

Properties

Molecular formula: C₉H₂₀ClNO₂
Molar mass: 209.71 g/mol
Exact mass: 209.1183 Da
logP: 1.73Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

13518-40-6

SMILES

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

InChIKey

AUIVQIHTTVPKFS-FJXQXJEOSA-N

InChI

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

Weigh it out

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Names and synonyms

1 names

L-Valine tert-butyl ester hydrochloride

Work with tert-Butyl (2S)-2-amino-3-methylbutanoate 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.

L-Valine tert-butyl ester13211-31-9Free base

Similar compounds

L-Isoleucine tert-butyl ester hydrochloride69320-89-465 % similar tert-Butyl alaninate hydrochloride13404-22-364 % similar D-Alanine tert-butyl ester hydrochloride59531-86-164 % similar Methyl D-valinate hydrochloride21685-47-261 % similar Methyl DL-valinate hydrochloride5619-05-661 % similar Methyl L-valinate hydrochloride6306-52-161 % similar Methyl D-valinate hydrochloride7146-15-861 % similar O-(1,1-Dimethylethyl)-L-threonine 1,1-dimethylethyl ester5854-78-460 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl (2S)-2-aminopentanoate hydrochloride119483-47-5 Butyrylcholine chloride2963-78-2 7-Aminoheptanoic acid ethyl ester hydrochloride29840-65-1 3-(N-Methylpentylamino)propionic acid hydrochloride625120-81-2 (S)-2-Ethylbutyl 2-aminopropanoate hydrochloride946511-97-3

Elsewhere

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