Ubenimex

C16H24N2O4CAS 58970-76-6308.38 g/mol

Open in Covalent MOL file
NHOOHNH2OHO
AlcoholCarboxylic acidPrimary amine

Properties

Molecular formula
C16H24N2O4
Molar mass
308.38 g/mol
Exact mass
308.1736 Da
Melting point
234.5 °C
logP
1.37Crippen estimate
Polar surface area
116.1 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
8
Stereocentres
S, S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
58970-76-6
SMILES
CC(C)C[C@H](N=C(O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey
VGGGPCQERPFHOB-RDBSUJKOSA-N
InChI
InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • L-Leucine, N-[(2S,3R)-3-amino-2-hydroxy-1-oxo-4-phenylbutyl]-
  • L-Leucine, N-(3-amino-2-hydroxy-1-oxo-4-phenylbutyl)-, [S-(R*,S*)]-
  • N-[(2S,3R)-3-Amino-2-hydroxy-1-oxo-4-phenylbutyl]-L-leucine
  • Bestatin
  • NK 421
  • (-)-Bestatin
  • NSC 265489

Work with Ubenimex

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.

Ubenimex hydrochloride65391-42-6Salt

Similar compounds

3-Amino-2-hydroxy-4-phenylbutanoic acid59554-14-260 % similar Alanylphenylalanine1999-45-758 % similar L-Alanyl-L-phenylalanine3061-90-358 % similar N-Benzoyl-DL-leucine17966-67-557 % similar Benzyloxycarbonyl-L-leucine2018-66-856 % similar L-Phenylalanyl-L-phenylalanine2577-40-455 % similar D-Leucyl-L-tyrosine3303-29-553 % similar Leucyltyrosine968-21-853 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia