(1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as morpholine carboxylic acids. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups.

Morpholine carboxylic acids

Organic compounds

Organoheterocyclic compounds

Oxazinanes

Morpholines

Calculated Property

kind Value Source
logP 0.95 ALOGPS
logS -3.2 ALOGPS
Water Solubility 3.20e-01 g/l ALOGPS
logP -0.21 ChemAxon
IUPAC Name (1R)-1-[(cyanomethyl)carbamoyl]-2-{[2-(difluoromethoxy)phenyl]methanesulfonyl}ethyl morpholine-4-carboxylate ChemAxon
Traditional IUPAC Name (1R)-1-(cyanomethylcarbamoyl)-2-{[2-(difluoromethoxy)phenyl]methanesulfonyl}ethyl morpholine-4-carboxylate ChemAxon
Molecular Weight 461.437 ChemAxon
Monoisotopic Weight 461.106827141 ChemAxon
SMILES [H][C@@](CS(=O)(=O)CC1=C(OC(F)F)C=CC=C1)(OC(=O)N1CCOCC1)C(=O)NCC#N ChemAxon
Molecular Formula C18H21F2N3O7S ChemAxon
InChI InChI=1S/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/t15-/m0/s1 ChemAxon
InChIKey InChIKey=YKWHKILAGONYKL-HNNXBMFYSA-N ChemAxon
Polar Surface Area (PSA) 135.03 ChemAxon
Refractivity 101.64 ChemAxon
Polarizability 40.88 ChemAxon
Rotatable Bond Count 10 ChemAxon
H Bond Acceptor Count 7 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 6.95 ChemAxon
pKa (strongest basic) -4.1 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

  • Cathepsin S : in Human