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Casrn : 3350-13-8

MolName : (2S)-2-{[(Benzyloxy)carbonyl]amino}-4-[(tert-butoxycarbonyl)amino]butanoic acid--N-cyclohexylcyclohexanamine (1/1)

MolecularFormula : C17H24N2O6.C12H23N

Smiles : CC(C)(C)OC(NCC[C@@H](C(O)=O)NC(OCc1ccccc1)=O)=O.C(CC1)CCC1NC1CCCCC1

InChI : InChI=1S/C17H24N2O6.C12H23N/c1-17(2,3)25-15(22)18-10-9-13(14(20)21)19-16(23)24-11-12-7-5-4-6-8-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21);11-13H,1-10H2/t13-;/m0./s1

InChIK : CYMIEBREXUYHGN-ZOWNYOTGSA-N

CanonicalSyTyLFy : 41ce76d0dd490813

TotalMolweight : 533.707

Molweight : 352.386

MonoisotopicMass : 352.163438

CLogP : 1.6527

CLogS : -3.381

H Acceptors : 8

H Donors : 3

TotalSurfaceArea : 276.75

Relative PSA : 0.34378

PolarSurfaceArea : 113.96

Druglikeness : -79.897

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.64

Molecula Flexibility : 0.57633

Molecular Complexity : 0.61292

Fragments : 2

Non HAtoms : 25

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 10

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 11

Symmetricatoms : 4

Amides : 2

AcidicOxygens : 1

StereoCon : this enantiomer