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Casrn : 327156-92-3

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

MolecularFormula : C13H22N2O6.C12H23N

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

InChI : InChI=1S/C13H22N2O6.C12H23N/c1-5-8-20-11(18)14-7-6-9(10(16)17)15-12(19)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-;/m0./s1

InChIK : YICPGWNKDOPUOG-FVGYRXGTSA-N

CanonicalSyTyLFy : d04d8202a953b6e4

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 : -101.21

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Nasty Functions :

Shape Index : 0.66667

Molecula Flexibility : 0.64679

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