(2R)-4-amino-2-[(2-oxidonaphthalen-1-yl)methylideneamino]-4-oxobutanoate;N,N-dimethylformamide;oxygen(2-);1,10-phenanthroline;vanadium(4+)

C30H27N5O6V — CID 139079877

IUPAC(2R)-4-amino-2-[(2-oxidonaphthalen-1-yl)methylideneamino]-4-oxobutanoate;N,N-dimethylformamide;oxygen(2-);1,10-phenanthroline;vanadium(4+)
SMILESCN(C)C=O.NC(=O)C[C@@H](N=Cc1c([O-])ccc2ccccc12)C(=O)[O-].[O-2].[V+4].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C15H14N2O4.C12H8N2.C3H7NO.O.V/c16-14(19)7-12(15(20)21)17-8-11-10-4-2-1-3-9(10)5-6-13(11)18;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-4(2)3-5;;/h1-6,8,12,18H,7H2,(H2,16,19)(H,20,21);1-8H;3H,1-2H3;;/q;;;-2;+4/p-2/t12-;;;;/m1..../s1
InChIKeyWDUZURLYULCQFA-HHUWXINPSA-L
MW604.52 g/mol
LogP1.69
Rot. Bonds6

About (2R)-4-amino-2-[(2-oxidonaphthalen-1-yl)methylideneamino]-4-oxobutanoate;N,N-dimethylformamide;oxygen(2-);1,10-phenanthroline;vanadium(4+)

(2R)-4-amino-2-[(2-oxidonaphthalen-1-yl)methylideneamino]-4-oxobutanoate;N,N-dimethylformamide;oxygen(2-);1,10-phenanthroline;vanadium(4+) (PubChem CID 139079877) has the molecular formula C30H27N5O6V and a molecular weight of 604.52 g/mol. Its IUPAC name is (2R)-4-amino-2-[(2-oxidonaphthalen-1-yl)methylideneamino]-4-oxobutanoate;N,N-dimethylformamide;oxygen(2-);1,10-phenanthroline;vanadium(4+).

Molecular Properties

Compound Name(2R)-4-amino-2-[(2-oxidonaphthalen-1-yl)methylideneamino]-4-oxobutanoate;N,N-dimethylformamide;oxygen(2-);1,10-phenanthroline;vanadium(4+)
PubChem CID139079877
Molecular FormulaC30H27N5O6V
Molecular Weight604.52 g/mol
Exact Mass604.14
IUPAC Name(2R)-4-amino-2-[(2-oxidonaphthalen-1-yl)methylideneamino]-4-oxobutanoate;N,N-dimethylformamide;oxygen(2-);1,10-phenanthroline;vanadium(4+)
SMILESCN(C)C=O.NC(=O)C[C@@H](N=Cc1c([O-])ccc2ccccc12)C(=O)[O-].[O-2].[V+4].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C15H14N2O4.C12H8N2.C3H7NO.O.V/c16-14(19)7-12(15(20)21)17-8-11-10-4-2-1-3-9(10)5-6-13(11)18;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-4(2)3-5;;/h1-6,8,12,18H,7H2,(H2,16,19)(H,20,21);1-8H;3H,1-2H3;;/q;;;-2;+4/p-2/t12-;;;;/m1..../s1
InChIKeyWDUZURLYULCQFA-HHUWXINPSA-L
XLogP1.69
TPSA193.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.52
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

{N-[(2-Oxido-1-naphthyl)methylidene]serinato-kappa^3^O,N,O'}(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139078812
Oxido[N-(2-oxidobenzylidene-kappaO)leucinato-kappa^2^N,O](1,10-phenanthroline-kappa^2^N,N')vanadium(IV)
CID 139084174
(1,10-phenanthroline-kappa^2^N,N')oxo(N-salicylideneisoleucinato-kappa^3^O,N,O')vanadium(IV)
CID 139206921

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(2-oxidonaphthalen-1-yl)methylideneamino]-4-oxobutanoate;N,N-dimethylformamide;oxygen(2-);1,10-phenanthroline;vanadium(4+)?
The IUPAC name of (2R)-4-amino-2-[(2-oxidonaphthalen-1-yl)methylideneamino]-4-oxobutanoate;N,N-dimethylformamide;oxygen(2-);1,10-phenanthroline;vanadium(4+) (CID 139079877) is (2R)-4-amino-2-[(2-oxidonaphthalen-1-yl)methylideneamino]-4-oxobutanoate;N,N-dimethylformamide;oxygen(2-);1,10-phenanthroline;vanadium(4+).
What is the SMILES notation for (2R)-4-amino-2-[(2-oxidonaphthalen-1-yl)methylideneamino]-4-oxobutanoate;N,N-dimethylformamide;oxygen(2-);1,10-phenanthroline;vanadium(4+)?
The canonical SMILES for (2R)-4-amino-2-[(2-oxidonaphthalen-1-yl)methylideneamino]-4-oxobutanoate;N,N-dimethylformamide;oxygen(2-);1,10-phenanthroline;vanadium(4+) is CN(C)C=O.NC(=O)C[C@@H](N=Cc1c([O-])ccc2ccccc12)C(=O)[O-].[O-2].[V+4].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of (2R)-4-amino-2-[(2-oxidonaphthalen-1-yl)methylideneamino]-4-oxobutanoate;N,N-dimethylformamide;oxygen(2-);1,10-phenanthroline;vanadium(4+)?
The InChIKey is WDUZURLYULCQFA-HHUWXINPSA-L. The full InChI is InChI=1S/C15H14N2O4.C12H8N2.C3H7NO.O.V/c16-14(19)7-12(15(20)21)17-8-11-10-4-2-1-3-9(10)5-6-13(11)18;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-4(2)3-5;;/h1-6,8,12,18H,7H2,(H2,16,19)(H,20,21);1-8H;3H,1-2H3;;/q;;;-2;+4/p-2/t12-;;;;/m1..../s1.
What are the key properties of (2R)-4-amino-2-[(2-oxidonaphthalen-1-yl)methylideneamino]-4-oxobutanoate;N,N-dimethylformamide;oxygen(2-);1,10-phenanthroline;vanadium(4+)?
(2R)-4-amino-2-[(2-oxidonaphthalen-1-yl)methylideneamino]-4-oxobutanoate;N,N-dimethylformamide;oxygen(2-);1,10-phenanthroline;vanadium(4+) has a molecular weight of 604.52 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[(2-oxidonaphthalen-1-yl)methylideneamino]-4-oxobutanoate;N,N-dimethylformamide;oxygen(2-);1,10-phenanthroline;vanadium(4+) is sourced from PubChem (CID 139079877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).