L-Allothreonine

C₄H₉NO₃CAS 28954-12-3119.12 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid Primary amine

Properties

Molecular formula: C₄H₉NO₃
Molar mass: 119.12 g/mol
Exact mass: 119.0582 Da
Melting point: 273.5–275 °C (decomposes)
logP: -1.22Crippen estimate
Polar surface area: 83.5 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 2
Stereocentres: S, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed94.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 19 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

28954-12-3

SMILES

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

InChIKey

AYFVYJQAPQTCCC-HRFVKAFMSA-N

InChI

InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1

Weigh it out

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

Names and synonyms

9 names

Allothreonine, L-
Butanoic acid, 2-amino-3-hydroxy-, [S-(R*,R*)]-
Allo-L-Threonine
L-Allo-Threonine
[S-(R*,R*)]-2-Amino-3-hydroxybutanoic acid
(S)-Allo-Threonine
(S)-Allothreonine
NSC 206283
(2S,3S)-2-Amino-3-hydroxybutanoic acid

Work with L-Allothreonine

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.

Dl-threonine hydrate(2:1)6028-28-0Hydrate, diastereomer D-Allothreonine24830-94-2Enantiomer (S)-Threonine72-19-5Diastereomer (±)-Threonine80-68-2Diastereomer D-Threonine632-20-2Diastereomer Allothreonine144-98-9

Similar compounds

4-Hydroxyisoleucine21704-86-974 % similar (2S,3R,4S)-4-Hydroxyisoleucine55399-93-474 % similar 4-Hydroxy-L-isoleucine781658-23-974 % similar DL-Valine516-06-362 % similar D-Valine640-68-662 % similar Valine72-18-462 % similar (2S,3R)-(+)-2-Amino-3-hydroxy-4-methylpentanoic acid10148-71-761 % similar (2R,3S)-(-)-2-Amino-3-hydroxy-4-methylpentanoic acid87421-23-661 % similar

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

Same formula

(R)-3-Amino-2-(hydroxymethyl)propanoic acid1217700-75-8 4-Amino-2-hydroxybutanoic acid13477-53-7 2-Methyl-L-serine16820-18-1 Homoserine1927-25-9 Dl-O-methylserine19794-53-7 (S)-2-Amino-3-methoxypropanoic acid32620-11-4

Elsewhere

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