[1-(1-Benzyl-3-Hydroxy-2-Oxo-Propylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Alpha amino acid amides

Organic compounds

Organic acids and derivatives

Carboxylic acids and derivatives

Amino acids, peptides, and analogues

Calculated Property

kind Value Source
logP 2.72 ALOGPS
logS -5.5 ALOGPS
Water Solubility 1.55e-03 g/l ALOGPS
logP 3.87 ChemAxon
IUPAC Name benzyl N-[(1S)-1-{[(2S)-4-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate ChemAxon
Traditional IUPAC Name benzyl N-[(1S)-1-{[(2S)-4-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate ChemAxon
Molecular Weight 460.5216 ChemAxon
Monoisotopic Weight 460.199822016 ChemAxon
SMILES [H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(=O)CO ChemAxon
Molecular Formula C27H28N2O5 ChemAxon
InChI InChI=1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1 ChemAxon
InChIKey InChIKey=OACUXIVGLLCILS-ZEQRLZLVSA-N ChemAxon
Polar Surface Area (PSA) 104.73 ChemAxon
Refractivity 127.97 ChemAxon
Polarizability 48.92 ChemAxon
Rotatable Bond Count 12 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 12.54 ChemAxon
pKa (strongest basic) -3.3 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Cruzipain : in Trypanosoma cruzi
  • Cathepsin F : in Human