Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

Casrn : 350820-59-6

MolName : (2R)-4-[(tert-Butoxycarbonyl)amino]-2-({[(prop-2-en-1-yl)oxy]carbonyl}amino)butanoic acid--N-cyclohexylcyclohexanamine (1/1)

MolecularFormula : C13H22N2O6.C12H23N

Smiles : CC(C)(C)OC(NCC[C@H](C(O)=O)NC(OCC=C)=O)=O.C(CC1)CCC1NC1CCCCC1

InChI : InChI=1S/C13H22N2O6.C12H23N/c1-5-8-20-12(19)15-9(10(16)17)6-7-14-11(18)21-13(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5,9H,1,6-8H2,2-4H3,(H,14,18)(H,15,19)(H,16,17);11-13H,1-10H2/t9-;/m1./s1

InChIK : ZWHPSLKRGKRCQH-SBSPUUFOSA-N

CanonicalSyTyLFy : 4f0c16172cfb5a6e

TotalMolweight : 483.647

Molweight : 302.326

MonoisotopicMass : 302.147788

CLogP : 0.9098

CLogS : -2.567

H Acceptors : 8

H Donors : 3

TotalSurfaceArea : 241.53

Relative PSA : 0.39391

PolarSurfaceArea : 113.96

Druglikeness : -87.337

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Nasty Functions :

Shape Index : 0.66667

Molecula Flexibility : 0.64933

Molecular Complexity : 0.58006

Fragments : 2

Non HAtoms : 21

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 10

Sp3Atoms : 11

Symmetricatoms : 2

Amides : 2

AcidicOxygens : 1

StereoCon : this enantiomer