calcium bis(2-(phosphonomethylamino)acetate)

C6H14CaN2O10P2 — CID 139601008

IUPACcalcium bis(2-(phosphonomethylamino)acetate)
SMILESO=C([O-])CNCP(=O)(O)O.O=C([O-])CNCP(=O)(O)O.[Ca+2]
InChIInChI=1S/2C3H8NO5P.Ca/c2*5-3(6)1-4-2-10(7,8)9;/h2*4H,1-2H2,(H,5,6)(H2,7,8,9);/q;;+2/p-2
InChIKeyZVWNHPRDEFAAOP-UHFFFAOYSA-L
MW376.21 g/mol
LogP-5.46
Rot. Bonds8

About calcium bis(2-(phosphonomethylamino)acetate)

calcium bis(2-(phosphonomethylamino)acetate) (PubChem CID 139601008) has the molecular formula C6H14CaN2O10P2 and a molecular weight of 376.21 g/mol. Its IUPAC name is calcium bis(2-(phosphonomethylamino)acetate).

Molecular Properties

Compound Namecalcium bis(2-(phosphonomethylamino)acetate)
PubChem CID139601008
Molecular FormulaC6H14CaN2O10P2
Molecular Weight376.21 g/mol
Exact Mass375.97
IUPAC Namecalcium bis(2-(phosphonomethylamino)acetate)
SMILESO=C([O-])CNCP(=O)(O)O.O=C([O-])CNCP(=O)(O)O.[Ca+2]
InChIInChI=1S/2C3H8NO5P.Ca/c2*5-3(6)1-4-2-10(7,8)9;/h2*4H,1-2H2,(H,5,6)(H2,7,8,9);/q;;+2/p-2
InChIKeyZVWNHPRDEFAAOP-UHFFFAOYSA-L
XLogP-5.46
TPSA219.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.21
LogP ≤ 5-5.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze calcium bis(2-(phosphonomethylamino)acetate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(phosphonomethylamino)acetate;tetrabutylazanium
CID 121334190
calcium;hydride;2-(phosphonomethylamino)acetic acid
CID 173098148
azane;2-(phosphonomethylamino)acetic acid
CID 11615303
(hydroxymethylamino)methylphosphonic acid
CID 20673096
tetrasodium bis(2-(carboxylatomethylamino)acetate)
CID 141397482
diazanium;2-(carboxylatomethylamino)acetate
CID 18769481
potassium;azane;hydride;2-(phosphonomethylamino)acetic acid
CID 173095568
1-oxo-2-(phosphonomethylamino)-1-(sulfinatoamino)ethane
CID 151151649
[(2-chlorooxy-2-oxoethyl)amino]methylphosphonic acid
CID 140635528
diazanium bis(2-[2-(phosphonomethylsulfanyl)ethylamino]acetate)
CID 131717707
CID 172849658
CID 172849658
[(2-oxo-2-propan-2-yloxyethyl)amino]methylphosphonic acid
CID 13338650

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-(phosphonomethylamino)acetate)?
The IUPAC name of calcium bis(2-(phosphonomethylamino)acetate) (CID 139601008) is calcium bis(2-(phosphonomethylamino)acetate).
What is the SMILES notation for calcium bis(2-(phosphonomethylamino)acetate)?
The canonical SMILES for calcium bis(2-(phosphonomethylamino)acetate) is O=C([O-])CNCP(=O)(O)O.O=C([O-])CNCP(=O)(O)O.[Ca+2].
What is the InChIKey of calcium bis(2-(phosphonomethylamino)acetate)?
The InChIKey is ZVWNHPRDEFAAOP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C3H8NO5P.Ca/c2*5-3(6)1-4-2-10(7,8)9;/h2*4H,1-2H2,(H,5,6)(H2,7,8,9);/q;;+2/p-2.
What are the key properties of calcium bis(2-(phosphonomethylamino)acetate)?
calcium bis(2-(phosphonomethylamino)acetate) has a molecular weight of 376.21 g/mol, XLogP of -5.46, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-(phosphonomethylamino)acetate) is sourced from PubChem (CID 139601008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).