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Casrn : 86195-29-1

MolName : (2R)-2-(Benzyloxy)-2-(ethoxycarbonyl)-3-methylbutanoic acid--(1S,2S)-2-amino-1-(4-nitrophenyl)propane-1,3-diol (1/1)

MolecularFormula : C9H12N2O4.C15H20O5

Smiles : CCOC([C@@](C(C)C)(C(O)=O)OCc1ccccc1)=O.N[C@@H](CO)[C@H](c(cc1)ccc1[N+]([O-])=O)O

InChI : InChI=1S/C15H20O5.C9H12N2O4/c1-4-19-14(18)15(11(2)3,13(16)17)20-10-12-8-6-5-7-9-12;10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h5-9,11H,4,10H2,1-3H3,(H,16,17);1-4,8-9,12-13H,5,10H2/t15-;8-,9-/m10/s1

InChIK : CRUJOISRGLUESB-FILZUVBOSA-N

CanonicalSyTyLFy : ccc5be510b7c9e24

TotalMolweight : 492.523

Molweight : 280.319

MonoisotopicMass : 280.131075

CLogP : 1.5907

CLogS : -2.223

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 222.32

Relative PSA : 0.26619

PolarSurfaceArea : 72.83

Druglikeness : -13.135

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.55

Molecula Flexibility : 0.64174

Molecular Complexity : 0.72323

Fragments : 2

Non HAtoms : 20

NonCHAtoms : 5

Electronegative Atoms : 5

StereoCenters : 1

Rotatable Bond : 8

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 10

Symmetricatoms : 3

AcidicOxygens : 1

StereoCon : this enantiomer