calcium;bis(2-[1-carboxyethyl(hydroxy)amino]propanoic acid);vanadium

C12H22CaN2O10V+2 — CID 11154879

IUPACcalcium;bis(2-[1-carboxyethyl(hydroxy)amino]propanoic acid);vanadium
SMILESCC(C(=O)O)N(O)C(C)C(=O)O.CC(C(=O)O)N(O)C(C)C(=O)O.[Ca+2].[V]
InChIInChI=1S/2C6H11NO5.Ca.V/c2*1-3(5(8)9)7(12)4(2)6(10)11;;/h2*3-4,12H,1-2H3,(H,8,9)(H,10,11);;/q;;+2;
InChIKeyOJWDJOFPNVKJRV-UHFFFAOYSA-N
MW445.33 g/mol
LogP-1.14
Rot. Bonds8

About calcium;bis(2-[1-carboxyethyl(hydroxy)amino]propanoic acid);vanadium

calcium;bis(2-[1-carboxyethyl(hydroxy)amino]propanoic acid);vanadium (PubChem CID 11154879) has the molecular formula C12H22CaN2O10V+2 and a molecular weight of 445.33 g/mol. Its IUPAC name is calcium;bis(2-[1-carboxyethyl(hydroxy)amino]propanoic acid);vanadium.

Molecular Properties

Compound Namecalcium;bis(2-[1-carboxyethyl(hydroxy)amino]propanoic acid);vanadium
PubChem CID11154879
Molecular FormulaC12H22CaN2O10V+2
Molecular Weight445.33 g/mol
Exact Mass445.03
IUPAC Namecalcium;bis(2-[1-carboxyethyl(hydroxy)amino]propanoic acid);vanadium
SMILESCC(C(=O)O)N(O)C(C)C(=O)O.CC(C(=O)O)N(O)C(C)C(=O)O.[Ca+2].[V]
InChIInChI=1S/2C6H11NO5.Ca.V/c2*1-3(5(8)9)7(12)4(2)6(10)11;;/h2*3-4,12H,1-2H3,(H,8,9)(H,10,11);;/q;;+2;
InChIKeyOJWDJOFPNVKJRV-UHFFFAOYSA-N
XLogP-1.14
TPSA196.14 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 5-1.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium;bis(2-[1-carboxyethyl(hydroxy)amino]propanoic acid);vanadium?
The IUPAC name of calcium;bis(2-[1-carboxyethyl(hydroxy)amino]propanoic acid);vanadium (CID 11154879) is calcium;bis(2-[1-carboxyethyl(hydroxy)amino]propanoic acid);vanadium.
What is the SMILES notation for calcium;bis(2-[1-carboxyethyl(hydroxy)amino]propanoic acid);vanadium?
The canonical SMILES for calcium;bis(2-[1-carboxyethyl(hydroxy)amino]propanoic acid);vanadium is CC(C(=O)O)N(O)C(C)C(=O)O.CC(C(=O)O)N(O)C(C)C(=O)O.[Ca+2].[V].
What is the InChIKey of calcium;bis(2-[1-carboxyethyl(hydroxy)amino]propanoic acid);vanadium?
The InChIKey is OJWDJOFPNVKJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H11NO5.Ca.V/c2*1-3(5(8)9)7(12)4(2)6(10)11;;/h2*3-4,12H,1-2H3,(H,8,9)(H,10,11);;/q;;+2;.
What are the key properties of calcium;bis(2-[1-carboxyethyl(hydroxy)amino]propanoic acid);vanadium?
calcium;bis(2-[1-carboxyethyl(hydroxy)amino]propanoic acid);vanadium has a molecular weight of 445.33 g/mol, XLogP of -1.14, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(2-[1-carboxyethyl(hydroxy)amino]propanoic acid);vanadium is sourced from PubChem (CID 11154879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).