calcium;(2S)-2-aminobutanedioate;trihydrate

C4H11CaNO7 — CID 139890017

IUPACcalcium;(2S)-2-aminobutanedioate;trihydrate
SMILESN[C@@H](CC(=O)[O-])C(=O)[O-].O.O.O.[Ca+2]
InChIInChI=1S/C4H7NO4.Ca.3H2O/c5-2(4(8)9)1-3(6)7;;;;/h2H,1,5H2,(H,6,7)(H,8,9);;3*1H2/q;+2;;;/p-2/t2-;;;;/m0..../s1
InChIKeyDQPCESFUQXWBMX-AIDJSRAFSA-L
MW225.21 g/mol
LogP-6.65
Rot. Bonds3

About calcium;(2S)-2-aminobutanedioate;trihydrate

calcium;(2S)-2-aminobutanedioate;trihydrate (PubChem CID 139890017) has the molecular formula C4H11CaNO7 and a molecular weight of 225.21 g/mol. Its IUPAC name is calcium;(2S)-2-aminobutanedioate;trihydrate.

Molecular Properties

Compound Namecalcium;(2S)-2-aminobutanedioate;trihydrate
PubChem CID139890017
Molecular FormulaC4H11CaNO7
Molecular Weight225.21 g/mol
Exact Mass225.02
IUPAC Namecalcium;(2S)-2-aminobutanedioate;trihydrate
SMILESN[C@@H](CC(=O)[O-])C(=O)[O-].O.O.O.[Ca+2]
InChIInChI=1S/C4H7NO4.Ca.3H2O/c5-2(4(8)9)1-3(6)7;;;;/h2H,1,5H2,(H,6,7)(H,8,9);;3*1H2/q;+2;;;/p-2/t2-;;;;/m0..../s1
InChIKeyDQPCESFUQXWBMX-AIDJSRAFSA-L
XLogP-6.65
TPSA200.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 5-6.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

calcium;magnesium;(2R)-2-aminobutanedioate;(2S)-2-aminobutanedioate
CID 140602404
calcium;2-aminobutanedioate;hydrochloride
CID 19880069
2-aminobutanedioate
CID 4519554
disodium;2-aminobutanedioate
CID 172873588
dicesium;(2S)-2-aminobutanedioate
CID 11639845
CID 21127296
CID 21127296
(2S)-2-aminobutanedioate;silver
CID 87272123
tris(2-aminobutanedioate);bis(vanadium)
CID 173191601
tris(2-aminobutanedioate);bis(iron(3+))
CID 74401448
magnesium;2-aminobutanedioate;hydrochloride
CID 13372672
magnesium;bis(2-aminobutanedioate);hydron
CID 78170001
magnesium;dipotassium;bis((2S)-2-aminobutanedioate)
CID 12049086

Frequently Asked Questions

What is the IUPAC name of calcium;(2S)-2-aminobutanedioate;trihydrate?
The IUPAC name of calcium;(2S)-2-aminobutanedioate;trihydrate (CID 139890017) is calcium;(2S)-2-aminobutanedioate;trihydrate.
What is the SMILES notation for calcium;(2S)-2-aminobutanedioate;trihydrate?
The canonical SMILES for calcium;(2S)-2-aminobutanedioate;trihydrate is N[C@@H](CC(=O)[O-])C(=O)[O-].O.O.O.[Ca+2].
What is the InChIKey of calcium;(2S)-2-aminobutanedioate;trihydrate?
The InChIKey is DQPCESFUQXWBMX-AIDJSRAFSA-L. The full InChI is InChI=1S/C4H7NO4.Ca.3H2O/c5-2(4(8)9)1-3(6)7;;;;/h2H,1,5H2,(H,6,7)(H,8,9);;3*1H2/q;+2;;;/p-2/t2-;;;;/m0..../s1.
What are the key properties of calcium;(2S)-2-aminobutanedioate;trihydrate?
calcium;(2S)-2-aminobutanedioate;trihydrate has a molecular weight of 225.21 g/mol, XLogP of -6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(2S)-2-aminobutanedioate;trihydrate is sourced from PubChem (CID 139890017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).