zinc;(2R)-2-[(3,5-dibromo-2-oxidophenyl)methylamino]-3-phenylpropanoate;1,10-phenanthroline;dihydrate

C28H25Br2N3O5Zn — CID 139071277

IUPACzinc;(2R)-2-[(3,5-dibromo-2-oxidophenyl)methylamino]-3-phenylpropanoate;1,10-phenanthroline;dihydrate
SMILESO.O.O=C([O-])[C@@H](Cc1ccccc1)NCc1cc(Br)cc(Br)c1[O-].[Zn+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C16H15Br2NO3.C12H8N2.2H2O.Zn/c17-12-7-11(15(20)13(18)8-12)9-19-14(16(21)22)6-10-4-2-1-3-5-10;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h1-5,7-8,14,19-20H,6,9H2,(H,21,22);1-8H;2*1H2;/q;;;;+2/p-2/t14-;;;;/m1..../s1
InChIKeyUCKCNEHCXFXQEY-WGVOJFRMSA-L
MW708.72 g/mol
LogP2.87
Rot. Bonds6

About zinc;(2R)-2-[(3,5-dibromo-2-oxidophenyl)methylamino]-3-phenylpropanoate;1,10-phenanthroline;dihydrate

zinc;(2R)-2-[(3,5-dibromo-2-oxidophenyl)methylamino]-3-phenylpropanoate;1,10-phenanthroline;dihydrate (PubChem CID 139071277) has the molecular formula C28H25Br2N3O5Zn and a molecular weight of 708.72 g/mol. Its IUPAC name is zinc;(2R)-2-[(3,5-dibromo-2-oxidophenyl)methylamino]-3-phenylpropanoate;1,10-phenanthroline;dihydrate.

Molecular Properties

Compound Namezinc;(2R)-2-[(3,5-dibromo-2-oxidophenyl)methylamino]-3-phenylpropanoate;1,10-phenanthroline;dihydrate
PubChem CID139071277
Molecular FormulaC28H25Br2N3O5Zn
Molecular Weight708.72 g/mol
Exact Mass704.95
IUPAC Namezinc;(2R)-2-[(3,5-dibromo-2-oxidophenyl)methylamino]-3-phenylpropanoate;1,10-phenanthroline;dihydrate
SMILESO.O.O=C([O-])[C@@H](Cc1ccccc1)NCc1cc(Br)cc(Br)c1[O-].[Zn+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C16H15Br2NO3.C12H8N2.2H2O.Zn/c17-12-7-11(15(20)13(18)8-12)9-19-14(16(21)22)6-10-4-2-1-3-5-10;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h1-5,7-8,14,19-20H,6,9H2,(H,21,22);1-8H;2*1H2;/q;;;;+2/p-2/t14-;;;;/m1..../s1
InChIKeyUCKCNEHCXFXQEY-WGVOJFRMSA-L
XLogP2.87
TPSA164.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.72
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

{3-[(E)-(5-Bromo-2-oxidophenyl)methyleneamino]propanoato-k^3^O,N,O'}(1,10-phenanthroline-k^2^N,N')copper(II) dihydrate
CID 139071161
(3,5-Dibromo-2-oxidobenzoato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')copper(II) monohydrate
CID 139071775
{2-[(5-Bromo-2-oxidobenzylidene)amino-kappa^2^N,O]-3-methylpentanoato-kappaO}(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139074675
[2-(3,5-Dibromo-2-oxidobenzylamino)-3-phenylpropionato-kappa^3^O,N,O'](1,10-phenanthroline-kappa^2^N,N')manganese(II) dihydrate
CID 168309108
Aqua[N-(2-oxidobenzyl-kappaO)-L-leucinato-kappa^2^N,O](1,10-phenanthroline-N,N')nickel(II) pentahydrate
CID 168326358

Frequently Asked Questions

What is the IUPAC name of zinc;(2R)-2-[(3,5-dibromo-2-oxidophenyl)methylamino]-3-phenylpropanoate;1,10-phenanthroline;dihydrate?
The IUPAC name of zinc;(2R)-2-[(3,5-dibromo-2-oxidophenyl)methylamino]-3-phenylpropanoate;1,10-phenanthroline;dihydrate (CID 139071277) is zinc;(2R)-2-[(3,5-dibromo-2-oxidophenyl)methylamino]-3-phenylpropanoate;1,10-phenanthroline;dihydrate.
What is the SMILES notation for zinc;(2R)-2-[(3,5-dibromo-2-oxidophenyl)methylamino]-3-phenylpropanoate;1,10-phenanthroline;dihydrate?
The canonical SMILES for zinc;(2R)-2-[(3,5-dibromo-2-oxidophenyl)methylamino]-3-phenylpropanoate;1,10-phenanthroline;dihydrate is O.O.O=C([O-])[C@@H](Cc1ccccc1)NCc1cc(Br)cc(Br)c1[O-].[Zn+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of zinc;(2R)-2-[(3,5-dibromo-2-oxidophenyl)methylamino]-3-phenylpropanoate;1,10-phenanthroline;dihydrate?
The InChIKey is UCKCNEHCXFXQEY-WGVOJFRMSA-L. The full InChI is InChI=1S/C16H15Br2NO3.C12H8N2.2H2O.Zn/c17-12-7-11(15(20)13(18)8-12)9-19-14(16(21)22)6-10-4-2-1-3-5-10;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h1-5,7-8,14,19-20H,6,9H2,(H,21,22);1-8H;2*1H2;/q;;;;+2/p-2/t14-;;;;/m1..../s1.
What are the key properties of zinc;(2R)-2-[(3,5-dibromo-2-oxidophenyl)methylamino]-3-phenylpropanoate;1,10-phenanthroline;dihydrate?
zinc;(2R)-2-[(3,5-dibromo-2-oxidophenyl)methylamino]-3-phenylpropanoate;1,10-phenanthroline;dihydrate has a molecular weight of 708.72 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;(2R)-2-[(3,5-dibromo-2-oxidophenyl)methylamino]-3-phenylpropanoate;1,10-phenanthroline;dihydrate is sourced from PubChem (CID 139071277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).