Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Benzene and substituted derivatives

Organic compounds


Benzene and substituted derivatives

Calculated Property

kind Value Source
logP 3.7 ALOGPS
logS -4.5 ALOGPS
Water Solubility 9.58e-03 g/l ALOGPS
logP 4.43 ChemAxon
IUPAC Name (2R)-3-methyl-1-phenylbutan-2-yl N-[(2S)-1-oxohexan-2-yl]carbamate ChemAxon
Traditional IUPAC Name (2R)-3-methyl-1-phenylbutan-2-yl N-[(2S)-1-oxohexan-2-yl]carbamate ChemAxon
Molecular Weight 305.4119 ChemAxon
Monoisotopic Weight 305.199093735 ChemAxon
SMILES [H][C@@](CCCC)(NC(=O)O[C@]([H])(CC1=CC=CC=C1)C(C)C)C=O ChemAxon
Molecular Formula C18H27NO3 ChemAxon
InChI InChI=1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1 ChemAxon
Polar Surface Area (PSA) 55.4 ChemAxon
Refractivity 87.15 ChemAxon
Polarizability 34.78 ChemAxon
Rotatable Bond Count 10 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 14.01 ChemAxon
pKa (strongest basic) -7.3 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

  • Cathepsin K : in Human