chempirical

Allothreonine

C4H9NO3CAS 144-98-9119.12 g/mol

Open in Covalent MOL file
HONH2OOH
AlcoholCarboxylic acidPrimary amine

Properties

Molecular formula
C4H9NO3
Molar mass
119.12 g/mol
Exact mass
119.0582 Da
Melting point
245–248 °C
logP
-1.22Crippen estimate
Polar surface area
83.5 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
2
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
144-98-9
SMILES
C[C@H](O)[C@H](N)C(=O)O
InChIKey
AYFVYJQAPQTCCC-MZTXYVAJNA-N
InChI
InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/s2

Weigh it out

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

Names and synonyms

7 names
  • Allothreonine, DL-
  • DL-allo-Threonine
  • DL-Allothreonine
  • Threonine, allo-
  • Butanoic acid, 2-amino-3-allo-hydroxy-
  • Allo-Threonine
  • NSC 41828

Work with 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 L-Allothreonine28954-12-3

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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