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Casrn : 94248-64-3

MolName : 1,2-Dicarboxy-1-(carboxymethyl)ethyl hydrogen -L-glutamate, monoanhydride with phosphoric acid, compound with L-arginine (1:4), monopotassium salt

MolecularFormula : K.C11H16NO13P.C6H14N4O2.C6H14N4O2.C6H14N4O2.C6H14N4O2

Smiles : N[C@@H](CCCN=C(N)N)C(O)=O.N[C@@H](CCCN=C(N)N)C(O)=O.N[C@@H](CCCN=C(N)N)C(O)=O.N[C@@H](CCCN=C(N)N)C(O)=O.N[C@@H](CCC(OC(CC(O)=O)(CC(OP(O)(O)=O)=O)C(O)=O)=O)C(O)=O.[K+]

InChI : InChI=1S/C11H16NO13P.4C6H14N4O2.K/c12-5(9(17)18)1-2-7(15)24-11(10(19)20,3-6(13)14)4-8(16)25-26(21,22)23;4*7-4(5(11)12)2-1-3-10-6(8)9;/h5H,1-4,12H2,(H,13,14)(H,17,18)(H,19,20)(H2,21,22,23);4*4H,1-3,7H2,(H,11,12)(H4,8,9,10);/q;;;;;+1/t5-,11?;4*4-;/m00000./s

InChIK : YQBXQJVMNAWVRF-OYXWVJJWSA-N

CanonicalSyTyLFy : 740a15cb70a02b5c

TotalMolweight : 1137.13

Molweight : 401.216

MonoisotopicMass : 401.035931

CLogP : -7.9484

CLogS : 1.279

H Acceptors : 14

H Donors : 6

TotalSurfaceArea : 264.24

Relative PSA : 0.69251

PolarSurfaceArea : 257.86

Druglikeness : -38.932

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.5

Molecula Flexibility : 0.81637

Molecular Complexity : 0.77562

Fragments : 6

Non HAtoms : 26

NonCHAtoms : 15

Electronegative Atoms : 15

StereoCenters : 2

Rotatable Bond : 13

Sp3Atoms : 15

Symmetricatoms : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 5

StereoCon : unknown chirality