chempirical

N-Acetyl-L-isoleucine

C8H15NO3CAS 3077-46-1173.21 g/mol

Open in Covalent MOL file
NHOOHO
Carboxylic acid

Properties

Molecular formula
C8H15NO3
Molar mass
173.21 g/mol
Exact mass
173.1052 Da
Melting point
150–151 °C
logP
1.46Crippen estimate
Polar surface area
69.9 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4
Stereocentres
S, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 29 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
3077-46-1
SMILES
CC[C@H](C)[C@H](N=C(C)O)C(=O)O
InChIKey
JDTWZSUNGHMMJM-FSPLSTOPSA-N
InChI
InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t5-,7-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • L-Isoleucine, N-acetyl-
  • Isoleucine, N-acetyl-, L-
  • N-Acetylisoleucine
  • NSC 203807

Work with N-Acetyl-L-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

N-Acetyl-D-valine17916-88-062 % similar N-Acetylvaline3067-19-462 % similar 2-(Acetylamino)butanoic acid7211-57-662 % similar Acetylvaline96-81-162 % similar Glycyl-L-isoleucine19461-38-262 % similar tert-Butoxycarbonyl-L-isoleucine13139-16-757 % similar N-Acetylaspartic acid2545-40-653 % similar Acetylleucine99-15-053 % similar

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

Same formula

N-Acetyl-L-leucine1188-21-2 N-Boc-(methylamino)acetaldehyde123387-72-4 1-N-Boc-3-hydroxyazetidine141699-55-0 (3aR,4S,6R,6aS)-6-amino-2,2-dimethyltetrahydro-3aH-cyclopenta(d)(1,3)dioxol-4-ol155899-66-4 tert-Butyl N-(2-oxopropyl)carbamate170384-29-9 N-Acetyl-D-leucine19764-30-8 Methyl 3-morpholinopropionate33611-43-7 6-Acetylaminocaproic acid57-08-9

Elsewhere

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