Ubenimex hydrochloride

C₁₆H₂₅ClN₂O₄CAS 65391-42-6344.84 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid Primary amine

Properties

Molecular formula: C₁₆H₂₅ClN₂O₄
Molar mass: 344.84 g/mol
Exact mass: 344.1503 Da
Melting point: 210–214 °C
logP: 1.79Crippen estimate
Polar surface area: 116.1 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 8
Stereocentres: S, S, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 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

65391-42-6

SMILES

CC(C)C[C@H](N=C(O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O.Cl

InChIKey

XGDFITZJGKUSDK-UDYGKFQRSA-N

InChI

InChI=1S/C16H24N2O4.ClH/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);1H/t12-,13+,14+;/m1./s1

Weigh it out

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

Names and synonyms

5 names

L-Leucine, N-[(2S,3R)-3-amino-2-hydroxy-1-oxo-4-phenylbutyl]-, hydrochloride (1:1)
L-Leucine, N-(3-amino-2-hydroxy-1-oxo-4-phenylbutyl)-, monohydrochloride, [S-(R*,S*)]-
L-Leucine, N-[(2S,3R)-3-amino-2-hydroxy-1-oxo-4-phenylbutyl]-, monohydrochloride
Bestatin hydrochloride
(-)-Bestatin hydrochloride

Work with Ubenimex hydrochloride

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.

Ubenimex58970-76-6Free base

Similar compounds

3-Amino-2-hydroxy-4-phenylbutanoic acid59554-14-257 % similar Alanylphenylalanine1999-45-755 % similar L-Alanyl-L-phenylalanine3061-90-355 % similar N-Benzoyl-DL-leucine17966-67-554 % similar Benzyloxycarbonyl-L-leucine2018-66-853 % similar L-Phenylalanyl-L-phenylalanine2577-40-452 % similar D-Leucyl-L-tyrosine3303-29-551 % similar Leucyltyrosine968-21-851 % similar

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

Same formula

2-(2-(2-(Dipropylamino)ethyl)-6-nitrophenyl)acetic acid hydrochloride91374-25-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook