calcium bis(3-aminopropanoate)

C6H12CaN2O4 — CID 135001381

IUPACcalcium bis(3-aminopropanoate)
SMILESNCCC(=O)[O-].NCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C3H7NO2.Ca/c2*4-2-1-3(5)6;/h2*1-2,4H2,(H,5,6);/q;;+2/p-2
InChIKeyQRTVQUYKMVAQBJ-UHFFFAOYSA-L
MW216.25 g/mol
LogP-4.21
Rot. Bonds4

About calcium bis(3-aminopropanoate)

calcium bis(3-aminopropanoate) (PubChem CID 135001381) has the molecular formula C6H12CaN2O4 and a molecular weight of 216.25 g/mol. Its IUPAC name is calcium bis(3-aminopropanoate).

Molecular Properties

Compound Namecalcium bis(3-aminopropanoate)
PubChem CID135001381
Molecular FormulaC6H12CaN2O4
Molecular Weight216.25 g/mol
Exact Mass216.04
IUPAC Namecalcium bis(3-aminopropanoate)
SMILESNCCC(=O)[O-].NCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C3H7NO2.Ca/c2*4-2-1-3(5)6;/h2*1-2,4H2,(H,5,6);/q;;+2/p-2
InChIKeyQRTVQUYKMVAQBJ-UHFFFAOYSA-L
XLogP-4.21
TPSA132.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 5-4.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of calcium bis(3-aminopropanoate)?
The IUPAC name of calcium bis(3-aminopropanoate) (CID 135001381) is calcium bis(3-aminopropanoate).
What is the SMILES notation for calcium bis(3-aminopropanoate)?
The canonical SMILES for calcium bis(3-aminopropanoate) is NCCC(=O)[O-].NCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(3-aminopropanoate)?
The InChIKey is QRTVQUYKMVAQBJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C3H7NO2.Ca/c2*4-2-1-3(5)6;/h2*1-2,4H2,(H,5,6);/q;;+2/p-2.
What are the key properties of calcium bis(3-aminopropanoate)?
calcium bis(3-aminopropanoate) has a molecular weight of 216.25 g/mol, XLogP of -4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-aminopropanoate) is sourced from PubChem (CID 135001381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).