O-Methyl-L-threonine

C₅H₁₁NO₃CAS 4144-02-9133.15 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Primary amine

Properties

Molecular formula: C₅H₁₁NO₃
Molar mass: 133.15 g/mol
Exact mass: 133.0739 Da
logP: -0.57Crippen estimate
Polar surface area: 72.5 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3
Stereocentres: R, Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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

4144-02-9

SMILES

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

InChIKey

FYCWLJLGIAUCCL-DMTCNVIQSA-N

InChI

InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4+/m1/s1

Weigh it out

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

Names and synonyms

1 names

O-Methylthreonine

Work with O-Methyl-L-threonine

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.

(2S,3S)-2-Amino-3-methoxybutanoic acid104195-80-4Diastereomer

Similar compounds

(2S,3R)-2-Amino-3-(tert-butoxy)butanoic acid4378-13-661 % similar DL-Valine516-06-355 % similar D-Valine640-68-655 % similar Valine72-18-455 % similar Allothreonine144-98-952 % similar D-Allothreonine24830-94-252 % similar L-Allothreonine28954-12-352 % similar D-Threonine632-20-252 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Amyl nitrate1002-16-0 3-Methyl-L-threonine2280-27-5 tert-Butyl N-hydroxycarbamate36016-38-3 Lactamide MEA5422-34-4 Isoamyl nitrate543-87-3

Elsewhere

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