calcium 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate

C10H14CaN2O8 — CID 25544

IUPACcalcium 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Ca+2]
InChIInChI=1S/C10H16N2O8.Ca/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-2
InChIKeyNVTRPRFAWJGJAJ-UHFFFAOYSA-L
MW330.31 g/mol
LogP-5.12
Rot. Bonds11

About calcium 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate

calcium 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate (PubChem CID 25544) has the molecular formula C10H14CaN2O8 and a molecular weight of 330.31 g/mol. Its IUPAC name is calcium 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate.

Molecular Properties

Compound Namecalcium 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate
PubChem CID25544
Molecular FormulaC10H14CaN2O8
Molecular Weight330.31 g/mol
Exact Mass330.04
IUPAC Namecalcium 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Ca+2]
InChIInChI=1S/C10H16N2O8.Ca/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-2
InChIKeyNVTRPRFAWJGJAJ-UHFFFAOYSA-L
XLogP-5.12
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 5-5.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Ethylenediaminetetraacetic Acid
CID 6049
Edetate Calcium Disodium Anhydrous
CID 6093170
Diethylenetriaminepentaacetic acid
CID 3053
Edetate Disodium
CID 636371
Edetate Sodium
CID 6144
Sodium Feredetate
CID 27461
EDTA disodium salt
CID 8759
Hydroxyethylethylenediaminetriacetic acid
CID 8773
Pentetate Calcium Trisodium
CID 25513
Disodium EDTA
CID 9839867
Ethylenediaminetetraacetic acid disodium salt
CID 9902403
Disodium ethylenediaminetetraacetate
CID 13020083

Frequently Asked Questions

What is the IUPAC name of calcium 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate?
The IUPAC name of calcium 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate (CID 25544) is calcium 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate.
What is the SMILES notation for calcium 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate?
The canonical SMILES for calcium 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate is O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Ca+2].
What is the InChIKey of calcium 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate?
The InChIKey is NVTRPRFAWJGJAJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16N2O8.Ca/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-2.
What are the key properties of calcium 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate?
calcium 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate has a molecular weight of 330.31 g/mol, XLogP of -5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate is sourced from PubChem (CID 25544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).