CAS 81205-31-4 | Guanidine,[3-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2-piperazinyl]propyl]- (9CI) | CAS Number 81205-31-4

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81205-31-4 | Guanidine,[3-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2-piperazinyl]propyl]- (9CI)

CAS No: 81205-31-4 Catalog No: AG004ZGQ MDL No:

Product Description

Catalog Number:

AG004ZGQ

Chemical Name:

Guanidine,[3-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2-piperazinyl]propyl]- (9CI)

CAS Number:

81205-31-4

Molecular Formula:

C15H21N5O3

Molecular Weight:

319.3589

IUPAC Name:

2-[3-[(2R,5R)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]propyl]guanidine

InChI:

InChI=1S/C15H21N5O3/c16-15(17)18-7-1-2-11-13(22)20-12(14(23)19-11)8-9-3-5-10(21)6-4-9/h3-6,11-12,21H,1-2,7-8H2,(H,19,23)(H,20,22)(H4,16,17,18)/t11-,12-/m1/s1

InChI Key:

VFPZSTOWKCRDSF-VXGBXAGGSA-N

SMILES:

NC(=NCCC[C@H]1NC(=O)[C@H](NC1=O)Cc1ccc(cc1)O)N

Properties

Complexity:

456

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

319.164g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

319.365g/mol

Monoisotopic Mass:

319.164g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

143A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-0.5

Literature

Title	Journal
Discovery of novel GSK-3β inhibitors with potent in vitro and in vivo activities and excellent brain permeability using combined ligand- and structure-based virtual screening.	Journal of medicinal chemistry 20101223