Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.

Hydroxy fatty acids

Organic compounds

Lipids and lipid-like molecules

Fatty Acyls

Fatty acids and conjugates

Calculated Property

kind Value Source
logP 0.47 ALOGPS
logS -2.1 ALOGPS
Water Solubility 2.42e+00 g/l ALOGPS
logP 0.63 ChemAxon
IUPAC Name (3S)-3-hydroxy-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}propanoic acid ChemAxon
Traditional IUPAC Name (3S)-3-hydroxy-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}propanoic acid ChemAxon
Molecular Weight 316.3932 ChemAxon
Monoisotopic Weight 316.199822016 ChemAxon
SMILES [H][C@](O)(CC(O)=O)C(=O)N[C@@]([H])(CC(C)C)C(=O)NCCC(C)C ChemAxon
Molecular Formula C15H28N2O5 ChemAxon
InChI InChI=1S/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/t11-,12-/m0/s1 ChemAxon
Polar Surface Area (PSA) 115.73 ChemAxon
Refractivity 80.99 ChemAxon
Polarizability 34.67 ChemAxon
Rotatable Bond Count 10 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 4.25 ChemAxon
pKa (strongest basic) -2.8 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 0 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Cathepsin B : in Human
  • Pro-cathepsin H : in Human