Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

N-acyl-alpha amino acids and derivatives

Organic compounds

Organic acids and derivatives

Carboxylic acids and derivatives

Amino acids, peptides, and analogues

Calculated Property

kind Value Source
logP 2.77 ALOGPS
logS -5 ALOGPS
Water Solubility 3.46e-03 g/l ALOGPS
logP 3.08 ChemAxon
IUPAC Name (2S)-2-acetamido-4-methyl-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pentanamide ChemAxon
Traditional IUPAC Name (2S)-2-acetamido-4-methyl-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pentanamide ChemAxon
Molecular Weight 372.382 ChemAxon
Monoisotopic Weight 372.166077227 ChemAxon
SMILES [H][C@@](CC(C)C)(NC(C)=O)C(=O)N[C@@]([H])(CC1=CC=CC=C1)C(=O)C(F)(F)F ChemAxon
Molecular Formula C18H23F3N2O3 ChemAxon
InChI InChI=1S/C18H23F3N2O3/c1-11(2)9-15(22-12(3)24)17(26)23-14(16(25)18(19,20)21)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,22,24)(H,23,26)/t14-,15-/m0/s1 ChemAxon
Polar Surface Area (PSA) 75.27 ChemAxon
Refractivity 90.09 ChemAxon
Polarizability 34.96 ChemAxon
Rotatable Bond Count 9 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 11 ChemAxon
pKa (strongest basic) -1.1 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Chymotrypsinogen B : in Human