4-Hydroxyisoleucine

C₆H₁₃NO₃CAS 21704-86-9147.17 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid Primary amine

Properties

Molecular formula: C₆H₁₃NO₃
Molar mass: 147.17 g/mol
Exact mass: 147.0895 Da
logP: -0.58Crippen estimate
Polar surface area: 83.5 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 3
Stereocentres: R, 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

21704-86-9

SMILES

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

InChIKey

OSCCDBFHNMXNME-DSDZBIDZSA-N

InChI

InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4?,5-/m0/s1

Weigh it out

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

Work with 4-Hydroxyisoleucine

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,3R,4S)-4-Hydroxyisoleucine55399-93-4Stereoisomer 4-Hydroxy-L-isoleucine781658-23-9

Similar compounds

Allothreonine144-98-974 % similar D-Allothreonine24830-94-274 % similar L-Allothreonine28954-12-374 % similar D-Threonine632-20-274 % similar (S)-Threonine72-19-574 % similar (±)-Threonine80-68-274 % similar Dl-threonine hydrate(2:1)6028-28-067 % similar DL-Valine516-06-355 % similar

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

Same formula

(2S,3R)-(+)-2-Amino-3-hydroxy-4-methylpentanoic acid10148-71-7 (2R,3S)-(-)-2-Amino-3-hydroxy-4-methylpentanoic acid87421-23-6

Elsewhere

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