chempirical

Dl-isoleucine

C6H13NO2CAS 443-79-8131.18 g/mol

Open in Covalent MOL file
NH2OOH
Carboxylic acidPrimary amine

Properties

Molecular formula
C6H13NO2
Molar mass
131.18 g/mol
Exact mass
131.0946 Da
Melting point
95–96 °C
logP
0.44Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
443-79-8
SMILES
CC[C@H](C)[C@H](N)C(=O)O
InChIKey
AGPKZVBTJJNPAG-LXDRQGDMNA-N
InChI
InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/s2

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Names and synonyms

5 names
  • Isoleucine
  • Isoleucine, DL-
  • (±)-Isoleucine
  • DL-Ile
  • NSC 9958

Reactions

Work with Dl-isoleucine

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

Similar compounds

Isoleucine73-32-5100 % similar D-Valine640-68-655 % similar Valine72-18-455 % similar (+)-α-Aminobutyric acid1492-24-653 % similar D-α-Aminobutyric acid2623-91-853 % similar α-Aminobutyric acid2835-81-653 % similar α-Aminobutyric acid80-60-453 % similar H-Ile-nh2 hcl10466-56-553 % similar

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

Same formula

Dimethylaminoethyl acetate1421-89-2 L-Alloisoleucine1509-34-8 D-Alloisoleucine1509-35-9 L-tert-Leucine20859-02-3 N-Methyl-L-valine2480-23-1 D-tert-Leucine26782-71-8 D-Isoleucine319-78-8 D-Norleucine327-56-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook