bis((2S)-3-(4-hydroxyphenyl)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]propanoic acid);oxo(oxovanadiooxy)vanadium

C40H34N2O11V2 — CID 11320363

IUPACbis((2S)-3-(4-hydroxyphenyl)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]propanoic acid);oxo(oxovanadiooxy)vanadium
SMILESO=C1C=Cc2ccccc2/C1=C/N[C@@H](Cc1ccc(O)cc1)C(=O)O.O=C1C=Cc2ccccc2/C1=C/N[C@@H](Cc1ccc(O)cc1)C(=O)O.O=[V]O[V]=O
InChIInChI=1S/2C20H17NO4.3O.2V/c2*22-15-8-5-13(6-9-15)11-18(20(24)25)21-12-17-16-4-2-1-3-14(16)7-10-19(17)23;;;;;/h2*1-10,12,18,21-22H,11H2,(H,24,25);;;;;/b2*17-12-;;;;;/t2*18-;;;;;/m00...../s1
InChIKeyCORQONBMDMJELM-BDFCAEKMSA-N
MW820.60 g/mol
LogP4.92
Rot. Bonds12

About bis((2S)-3-(4-hydroxyphenyl)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]propanoic acid);oxo(oxovanadiooxy)vanadium

bis((2S)-3-(4-hydroxyphenyl)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]propanoic acid);oxo(oxovanadiooxy)vanadium (PubChem CID 11320363) has the molecular formula C40H34N2O11V2 and a molecular weight of 820.60 g/mol. Its IUPAC name is bis((2S)-3-(4-hydroxyphenyl)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]propanoic acid);oxo(oxovanadiooxy)vanadium.

Molecular Properties

Compound Namebis((2S)-3-(4-hydroxyphenyl)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]propanoic acid);oxo(oxovanadiooxy)vanadium
PubChem CID11320363
Molecular FormulaC40H34N2O11V2
Molecular Weight820.60 g/mol
Exact Mass820.10
IUPAC Namebis((2S)-3-(4-hydroxyphenyl)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]propanoic acid);oxo(oxovanadiooxy)vanadium
SMILESO=C1C=Cc2ccccc2/C1=C/N[C@@H](Cc1ccc(O)cc1)C(=O)O.O=C1C=Cc2ccccc2/C1=C/N[C@@H](Cc1ccc(O)cc1)C(=O)O.O=[V]O[V]=O
InChIInChI=1S/2C20H17NO4.3O.2V/c2*22-15-8-5-13(6-9-15)11-18(20(24)25)21-12-17-16-4-2-1-3-14(16)7-10-19(17)23;;;;;/h2*1-10,12,18,21-22H,11H2,(H,24,25);;;;;/b2*17-12-;;;;;/t2*18-;;;;;/m00...../s1
InChIKeyCORQONBMDMJELM-BDFCAEKMSA-N
XLogP4.92
TPSA216.63 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.60
LogP ≤ 54.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

bis((2S)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]-3-phenylpropanoic acid);oxo(oxovanadiooxy)vanadium
CID 11251316
[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine
CID 175700349
2-(ethoxyamino)-3-(4-hydroxyphenyl)propanoic acid
CID 87113831
1-[[2-[amino(hydroxy)methyl]hydrazinyl]methylidene]naphthalen-2-one;dioxovanadium
CID 6850302
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid
CID 174832653
2-[[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]oxymethyl]benzoic acid
CID 88708876
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2S)-2-(ethenylamino)-3-phenylpropanoic acid;hydrobromide
CID 67919740
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
2-formamido-3-phenylpropanoic acid;pyrazine
CID 174670017

Frequently Asked Questions

What is the IUPAC name of bis((2S)-3-(4-hydroxyphenyl)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]propanoic acid);oxo(oxovanadiooxy)vanadium?
The IUPAC name of bis((2S)-3-(4-hydroxyphenyl)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]propanoic acid);oxo(oxovanadiooxy)vanadium (CID 11320363) is bis((2S)-3-(4-hydroxyphenyl)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]propanoic acid);oxo(oxovanadiooxy)vanadium.
What is the SMILES notation for bis((2S)-3-(4-hydroxyphenyl)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]propanoic acid);oxo(oxovanadiooxy)vanadium?
The canonical SMILES for bis((2S)-3-(4-hydroxyphenyl)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]propanoic acid);oxo(oxovanadiooxy)vanadium is O=C1C=Cc2ccccc2/C1=C/N[C@@H](Cc1ccc(O)cc1)C(=O)O.O=C1C=Cc2ccccc2/C1=C/N[C@@H](Cc1ccc(O)cc1)C(=O)O.O=[V]O[V]=O.
What is the InChIKey of bis((2S)-3-(4-hydroxyphenyl)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]propanoic acid);oxo(oxovanadiooxy)vanadium?
The InChIKey is CORQONBMDMJELM-BDFCAEKMSA-N. The full InChI is InChI=1S/2C20H17NO4.3O.2V/c2*22-15-8-5-13(6-9-15)11-18(20(24)25)21-12-17-16-4-2-1-3-14(16)7-10-19(17)23;;;;;/h2*1-10,12,18,21-22H,11H2,(H,24,25);;;;;/b2*17-12-;;;;;/t2*18-;;;;;/m00...../s1.
What are the key properties of bis((2S)-3-(4-hydroxyphenyl)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]propanoic acid);oxo(oxovanadiooxy)vanadium?
bis((2S)-3-(4-hydroxyphenyl)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]propanoic acid);oxo(oxovanadiooxy)vanadium has a molecular weight of 820.60 g/mol, XLogP of 4.92, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-3-(4-hydroxyphenyl)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]propanoic acid);oxo(oxovanadiooxy)vanadium is sourced from PubChem (CID 11320363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).