chempirical

Isoleucine

C6H13NO2CAS 73-32-5131.18 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
285.5 °C (decomposes)
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
73-32-5
SMILES
CC[C@H](C)[C@H](N)C(=O)O
InChIKey
AGPKZVBTJJNPAG-WHFBIAKZSA-N
InChI
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1

Weigh it out

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

Names and synonyms

17 names · show all
  • L-Isoleucine
  • Isoleucine, L-
  • Erythro-L-Isoleucine
  • 2-Amino-3-methylvaleric acid
  • (2S,3S)-α-Amino-β-methylvaleric acid
  • L-(+)-Isoleucine
  • [S-(R*,R*)]-2-Amino-3-methylpentanoic acid
  • (S)-Isoleucine
  • (2S,3S)-α-Amino-β-methyl-n-valeric acid
  • (2S,3S)-2-Amino-3-methylpentanoic acid
  • (S,S)-Isoleucine
  • 2S,3S-Isoleucine
  • L-Norvaline, 3-methyl-, erythro-
  • L-Ile
  • Pentanoic acid, 2-amino-3-methyl-, (2S,3S)-
  • NSC 46708
  • Isoleucine, (2S,3ξ)-

Work with 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

Dl-isoleucine443-79-8100 % 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 tert-Butyl-N-methylcarbamate16066-84-5 L-tert-Leucine20859-02-3 N-Methyl-L-valine2480-23-1 D-tert-Leucine26782-71-8 D-Isoleucine319-78-8

Elsewhere

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