(2R)-4-methyl-2-[(2-oxidophenyl)methylideneamino]pentanoate;oxygen(2-);1,10-phenanthroline;vanadium(4+)

C25H23N3O4V — CID 139084174

IUPAC(2R)-4-methyl-2-[(2-oxidophenyl)methylideneamino]pentanoate;oxygen(2-);1,10-phenanthroline;vanadium(4+)
SMILESCC(C)C[C@@H](N=Cc1ccccc1[O-])C(=O)[O-].[O-2].[V+4].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C13H17NO3.C12H8N2.O.V/c1-9(2)7-11(13(16)17)14-8-10-5-3-4-6-12(10)15;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h3-6,8-9,11,15H,7H2,1-2H3,(H,16,17);1-8H;;/q;;-2;+4/p-2/t11-;;;/m1.../s1
InChIKeyOTNLZNTYUSBWLD-HCEFKKQBSA-L
MW480.42 g/mol
LogP3.01
Rot. Bonds5

About (2R)-4-methyl-2-[(2-oxidophenyl)methylideneamino]pentanoate;oxygen(2-);1,10-phenanthroline;vanadium(4+)

(2R)-4-methyl-2-[(2-oxidophenyl)methylideneamino]pentanoate;oxygen(2-);1,10-phenanthroline;vanadium(4+) (PubChem CID 139084174) has the molecular formula C25H23N3O4V and a molecular weight of 480.42 g/mol. Its IUPAC name is (2R)-4-methyl-2-[(2-oxidophenyl)methylideneamino]pentanoate;oxygen(2-);1,10-phenanthroline;vanadium(4+).

Molecular Properties

Compound Name(2R)-4-methyl-2-[(2-oxidophenyl)methylideneamino]pentanoate;oxygen(2-);1,10-phenanthroline;vanadium(4+)
PubChem CID139084174
Molecular FormulaC25H23N3O4V
Molecular Weight480.42 g/mol
Exact Mass480.11
IUPAC Name(2R)-4-methyl-2-[(2-oxidophenyl)methylideneamino]pentanoate;oxygen(2-);1,10-phenanthroline;vanadium(4+)
SMILESCC(C)C[C@@H](N=Cc1ccccc1[O-])C(=O)[O-].[O-2].[V+4].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C13H17NO3.C12H8N2.O.V/c1-9(2)7-11(13(16)17)14-8-10-5-3-4-6-12(10)15;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h3-6,8-9,11,15H,7H2,1-2H3,(H,16,17);1-8H;;/q;;-2;+4/p-2/t11-;;;/m1.../s1
InChIKeyOTNLZNTYUSBWLD-HCEFKKQBSA-L
XLogP3.01
TPSA129.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[(2-oxidophenyl)methylideneamino]pentanoate;oxygen(2-);1,10-phenanthroline;vanadium(4+)?
The IUPAC name of (2R)-4-methyl-2-[(2-oxidophenyl)methylideneamino]pentanoate;oxygen(2-);1,10-phenanthroline;vanadium(4+) (CID 139084174) is (2R)-4-methyl-2-[(2-oxidophenyl)methylideneamino]pentanoate;oxygen(2-);1,10-phenanthroline;vanadium(4+).
What is the SMILES notation for (2R)-4-methyl-2-[(2-oxidophenyl)methylideneamino]pentanoate;oxygen(2-);1,10-phenanthroline;vanadium(4+)?
The canonical SMILES for (2R)-4-methyl-2-[(2-oxidophenyl)methylideneamino]pentanoate;oxygen(2-);1,10-phenanthroline;vanadium(4+) is CC(C)C[C@@H](N=Cc1ccccc1[O-])C(=O)[O-].[O-2].[V+4].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of (2R)-4-methyl-2-[(2-oxidophenyl)methylideneamino]pentanoate;oxygen(2-);1,10-phenanthroline;vanadium(4+)?
The InChIKey is OTNLZNTYUSBWLD-HCEFKKQBSA-L. The full InChI is InChI=1S/C13H17NO3.C12H8N2.O.V/c1-9(2)7-11(13(16)17)14-8-10-5-3-4-6-12(10)15;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h3-6,8-9,11,15H,7H2,1-2H3,(H,16,17);1-8H;;/q;;-2;+4/p-2/t11-;;;/m1.../s1.
What are the key properties of (2R)-4-methyl-2-[(2-oxidophenyl)methylideneamino]pentanoate;oxygen(2-);1,10-phenanthroline;vanadium(4+)?
(2R)-4-methyl-2-[(2-oxidophenyl)methylideneamino]pentanoate;oxygen(2-);1,10-phenanthroline;vanadium(4+) has a molecular weight of 480.42 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[(2-oxidophenyl)methylideneamino]pentanoate;oxygen(2-);1,10-phenanthroline;vanadium(4+) is sourced from PubChem (CID 139084174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).