bis((2S)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]-3-phenylpropanoic acid);oxo(oxovanadiooxy)vanadium

C40H34N2O9V2 — CID 11251316

IUPACbis((2S)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]-3-phenylpropanoic acid);oxo(oxovanadiooxy)vanadium
SMILESO=C1C=Cc2ccccc2/C1=C/N[C@@H](Cc1ccccc1)C(=O)O.O=C1C=Cc2ccccc2/C1=C/N[C@@H](Cc1ccccc1)C(=O)O.O=[V]O[V]=O
InChIInChI=1S/2C20H17NO3.3O.2V/c2*22-19-11-10-15-8-4-5-9-16(15)17(19)13-21-18(20(23)24)12-14-6-2-1-3-7-14;;;;;/h2*1-11,13,18,21H,12H2,(H,23,24);;;;;/b2*17-13-;;;;;/t2*18-;;;;;/m00...../s1
InChIKeyGYYVKODTHVPJTK-ZECCTECESA-N
MW788.61 g/mol
LogP5.51
Rot. Bonds12

About bis((2S)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]-3-phenylpropanoic acid);oxo(oxovanadiooxy)vanadium

bis((2S)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]-3-phenylpropanoic acid);oxo(oxovanadiooxy)vanadium (PubChem CID 11251316) has the molecular formula C40H34N2O9V2 and a molecular weight of 788.61 g/mol. Its IUPAC name is bis((2S)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]-3-phenylpropanoic acid);oxo(oxovanadiooxy)vanadium.

Molecular Properties

Compound Namebis((2S)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]-3-phenylpropanoic acid);oxo(oxovanadiooxy)vanadium
PubChem CID11251316
Molecular FormulaC40H34N2O9V2
Molecular Weight788.61 g/mol
Exact Mass788.11
IUPAC Namebis((2S)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]-3-phenylpropanoic acid);oxo(oxovanadiooxy)vanadium
SMILESO=C1C=Cc2ccccc2/C1=C/N[C@@H](Cc1ccccc1)C(=O)O.O=C1C=Cc2ccccc2/C1=C/N[C@@H](Cc1ccccc1)C(=O)O.O=[V]O[V]=O
InChIInChI=1S/2C20H17NO3.3O.2V/c2*22-19-11-10-15-8-4-5-9-16(15)17(19)13-21-18(20(23)24)12-14-6-2-1-3-7-14;;;;;/h2*1-11,13,18,21H,12H2,(H,23,24);;;;;/b2*17-13-;;;;;/t2*18-;;;;;/m00...../s1
InChIKeyGYYVKODTHVPJTK-ZECCTECESA-N
XLogP5.51
TPSA176.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.61
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis((2S)-3-(4-hydroxyphenyl)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]propanoic acid);oxo(oxovanadiooxy)vanadium
CID 11320363
1-[[2-[amino(hydroxy)methyl]hydrazinyl]methylidene]naphthalen-2-one;dioxovanadium
CID 6850302
(2S)-2-(ethenylamino)-3-phenylpropanoic acid;hydrobromide
CID 67919740
2-formamido-3-phenylpropanoic acid;pyrazine
CID 174670017
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
(2S)-2-(2-hydroxyethoxyamino)-3-phenylpropanoic acid
CID 174617548
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
CID 59686548
CID 59686548
(2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid
CID 145089599
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]-3-phenylpropanoic acid);oxo(oxovanadiooxy)vanadium?
The IUPAC name of bis((2S)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]-3-phenylpropanoic acid);oxo(oxovanadiooxy)vanadium (CID 11251316) is bis((2S)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]-3-phenylpropanoic acid);oxo(oxovanadiooxy)vanadium.
What is the SMILES notation for bis((2S)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]-3-phenylpropanoic acid);oxo(oxovanadiooxy)vanadium?
The canonical SMILES for bis((2S)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]-3-phenylpropanoic acid);oxo(oxovanadiooxy)vanadium is O=C1C=Cc2ccccc2/C1=C/N[C@@H](Cc1ccccc1)C(=O)O.O=C1C=Cc2ccccc2/C1=C/N[C@@H](Cc1ccccc1)C(=O)O.O=[V]O[V]=O.
What is the InChIKey of bis((2S)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]-3-phenylpropanoic acid);oxo(oxovanadiooxy)vanadium?
The InChIKey is GYYVKODTHVPJTK-ZECCTECESA-N. The full InChI is InChI=1S/2C20H17NO3.3O.2V/c2*22-19-11-10-15-8-4-5-9-16(15)17(19)13-21-18(20(23)24)12-14-6-2-1-3-7-14;;;;;/h2*1-11,13,18,21H,12H2,(H,23,24);;;;;/b2*17-13-;;;;;/t2*18-;;;;;/m00...../s1.
What are the key properties of bis((2S)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]-3-phenylpropanoic acid);oxo(oxovanadiooxy)vanadium?
bis((2S)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]-3-phenylpropanoic acid);oxo(oxovanadiooxy)vanadium has a molecular weight of 788.61 g/mol, XLogP of 5.51, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]-3-phenylpropanoic acid);oxo(oxovanadiooxy)vanadium is sourced from PubChem (CID 11251316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).