(1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as aminocyclitols and derivatives. These are cyclitols with at least one hydroxyl group replace by an amino group.

Aminocyclitols and derivatives

Organic compounds

Organooxygen compounds

Alcohols and polyols

Cyclic alcohols and derivatives

Calculated Property

kind Value Source
logP -0.01 ALOGPS
logS -1.7 ALOGPS
Water Solubility 5.64e+00 g/l ALOGPS
logP 0.24 ChemAxon
IUPAC Name (1R,2R,3R,4S,5R)-4-(benzylamino)-5-(methylsulfanyl)cyclopentane-1,2,3-triol ChemAxon
Traditional IUPAC Name (1R,2R,3R,4S,5R)-4-(benzylamino)-5-(methylsulfanyl)cyclopentane-1,2,3-triol ChemAxon
Molecular Weight 269.36 ChemAxon
Monoisotopic Weight 269.108564169 ChemAxon
SMILES [H][C@@]1(O)[C@]([H])(O)[C@]([H])(NCC2=CC=CC=C2)[C@@]([H])(SC)[C@]1([H])O ChemAxon
Molecular Formula C13H19NO3S ChemAxon
InChI InChI=1S/C13H19NO3S/c1-18-13-9(10(15)11(16)12(13)17)14-7-8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10+,11+,12+,13+/m0/s1 ChemAxon
InChIKey InChIKey=CHTYSDQNKZIWBZ-ZOLYEBIHSA-N ChemAxon
Polar Surface Area (PSA) 72.72 ChemAxon
Refractivity 71.72 ChemAxon
Polarizability 28.75 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 12.88 ChemAxon
pKa (strongest basic) 8.25 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Alpha-mannosidase 2 : in Human