calcium;bis((2S)-2-aminopropanoate);pentahydrate

C6H22CaN2O9 — CID 176654568

IUPACcalcium;bis((2S)-2-aminopropanoate);pentahydrate
SMILESC[C@H](N)C(=O)[O-].C[C@H](N)C(=O)[O-].O.O.O.O.O.[Ca+2]
InChIInChI=1S/2C3H7NO2.Ca.5H2O/c2*1-2(4)3(5)6;;;;;;/h2*2H,4H2,1H3,(H,5,6);;5*1H2/q;;+2;;;;;/p-2/t2*2-;;;;;;/m00....../s1
InChIKeyBSCVBTBZLJSZSH-VFGZHDCSSA-L
MW306.33 g/mol
LogP-8.34
Rot. Bonds2

About calcium;bis((2S)-2-aminopropanoate);pentahydrate

calcium;bis((2S)-2-aminopropanoate);pentahydrate (PubChem CID 176654568) has the molecular formula C6H22CaN2O9 and a molecular weight of 306.33 g/mol. Its IUPAC name is calcium;bis((2S)-2-aminopropanoate);pentahydrate.

Molecular Properties

Compound Namecalcium;bis((2S)-2-aminopropanoate);pentahydrate
PubChem CID176654568
Molecular FormulaC6H22CaN2O9
Molecular Weight306.33 g/mol
Exact Mass306.10
IUPAC Namecalcium;bis((2S)-2-aminopropanoate);pentahydrate
SMILESC[C@H](N)C(=O)[O-].C[C@H](N)C(=O)[O-].O.O.O.O.O.[Ca+2]
InChIInChI=1S/2C3H7NO2.Ca.5H2O/c2*1-2(4)3(5)6;;;;;;/h2*2H,4H2,1H3,(H,5,6);;5*1H2/q;;+2;;;;;/p-2/t2*2-;;;;;;/m00....../s1
InChIKeyBSCVBTBZLJSZSH-VFGZHDCSSA-L
XLogP-8.34
TPSA289.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 5-8.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze calcium;bis((2S)-2-aminopropanoate);pentahydrate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of calcium;bis((2S)-2-aminopropanoate);pentahydrate?
The IUPAC name of calcium;bis((2S)-2-aminopropanoate);pentahydrate (CID 176654568) is calcium;bis((2S)-2-aminopropanoate);pentahydrate.
What is the SMILES notation for calcium;bis((2S)-2-aminopropanoate);pentahydrate?
The canonical SMILES for calcium;bis((2S)-2-aminopropanoate);pentahydrate is C[C@H](N)C(=O)[O-].C[C@H](N)C(=O)[O-].O.O.O.O.O.[Ca+2].
What is the InChIKey of calcium;bis((2S)-2-aminopropanoate);pentahydrate?
The InChIKey is BSCVBTBZLJSZSH-VFGZHDCSSA-L. The full InChI is InChI=1S/2C3H7NO2.Ca.5H2O/c2*1-2(4)3(5)6;;;;;;/h2*2H,4H2,1H3,(H,5,6);;5*1H2/q;;+2;;;;;/p-2/t2*2-;;;;;;/m00....../s1.
What are the key properties of calcium;bis((2S)-2-aminopropanoate);pentahydrate?
calcium;bis((2S)-2-aminopropanoate);pentahydrate has a molecular weight of 306.33 g/mol, XLogP of -8.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis((2S)-2-aminopropanoate);pentahydrate is sourced from PubChem (CID 176654568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).