Dl-threonine hydrate(2:1)

C8H20N2O7CAS 6028-28-0256.25 g/mol

Open in Covalent MOL file
OOHNH2HOOOHNH2HOH2O
AlcoholCarboxylic acidPrimary amine

Properties

Molecular formula
C8H20N2O7
Molar mass
256.25 g/mol
Exact mass
256.1271 Da
logP
-3.27Crippen estimate
Polar surface area
198.6 Ų
H-bond donors / acceptors
6 / 6
Rotatable bonds
4
Stereocentres
R, S, R, Sin SMILES atom order

Hazards

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

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Identifiers

CAS number
6028-28-0
SMILES
C[C@H]([C@@H](C(=O)O)N)O.C[C@H]([C@@H](C(=O)O)N)O.O
InChIKey
QMWHMAPAPXBPFN-PZXRSRGQSA-N
InChI
InChI=1S/2C4H9NO3.H2O/c2*1-2(6)3(5)4(7)8;/h2*2-3,6H,5H2,1H3,(H,7,8);1H2/t2*2-,3+;/m11./s1

Weigh it out

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

Work with Dl-threonine hydrate(2:1)

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.

(S)-Threonine72-19-5Anhydrous D-Threonine632-20-2Anhydrous, enantiomer (±)-Threonine80-68-2Anhydrous, enantiomer L-Allothreonine28954-12-3Anhydrous, diastereomer D-Allothreonine24830-94-2Anhydrous, diastereomer Allothreonine144-98-9Anhydrous, diastereomer

Similar compounds

4-Hydroxyisoleucine21704-86-967 % similar (2S,3R,4S)-4-Hydroxyisoleucine55399-93-467 % similar 4-Hydroxy-L-isoleucine781658-23-967 % similar DL-Valine516-06-355 % similar D-Valine640-68-655 % similar Valine72-18-455 % similar (2S,3R)-(+)-2-Amino-3-hydroxy-4-methylpentanoic acid10148-71-755 % similar (2R,3S)-(-)-2-Amino-3-hydroxy-4-methylpentanoic acid87421-23-655 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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