calcium;2-aminobutanedioic acid;carbonate

C5H7CaNO7 — CID 174334285

IUPACcalcium;2-aminobutanedioic acid;carbonate
SMILESNC(CC(=O)O)C(=O)O.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C4H7NO4.CH2O3.Ca/c5-2(4(8)9)1-3(6)7;2-1(3)4;/h2H,1,5H2,(H,6,7)(H,8,9);(H2,2,3,4);/q;;+2/p-2
InChIKeyJEEFUUDXSCMBKW-UHFFFAOYSA-L
MW233.19 g/mol
LogP-3.95
Rot. Bonds3

About calcium;2-aminobutanedioic acid;carbonate

calcium;2-aminobutanedioic acid;carbonate (PubChem CID 174334285) has the molecular formula C5H7CaNO7 and a molecular weight of 233.19 g/mol. Its IUPAC name is calcium;2-aminobutanedioic acid;carbonate.

Molecular Properties

Compound Namecalcium;2-aminobutanedioic acid;carbonate
PubChem CID174334285
Molecular FormulaC5H7CaNO7
Molecular Weight233.19 g/mol
Exact Mass232.98
IUPAC Namecalcium;2-aminobutanedioic acid;carbonate
SMILESNC(CC(=O)O)C(=O)O.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C4H7NO4.CH2O3.Ca/c5-2(4(8)9)1-3(6)7;2-1(3)4;/h2H,1,5H2,(H,6,7)(H,8,9);(H2,2,3,4);/q;;+2/p-2
InChIKeyJEEFUUDXSCMBKW-UHFFFAOYSA-L
XLogP-3.95
TPSA163.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 5-3.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
2-aminobutanedioic acid;molybdenum
CID 76550864
calcium;2-aminobutanedioic acid;hydron
CID 173271568
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673
2-aminobutanedioic acid;selane
CID 174828111
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
tris((2S)-2-aminobutanedioic acid);phosphane
CID 172741864
azanium (2S)-2-aminobutanedioic acid
CID 10130050
CID 131864134
CID 131864134
(2R)-2-aminobutanedioic acid;zinc;hydrate
CID 156758175
2-aminobutanedioic acid;carbamic acid
CID 87364941
CID 173060561
CID 173060561

Frequently Asked Questions

What is the IUPAC name of calcium;2-aminobutanedioic acid;carbonate?
The IUPAC name of calcium;2-aminobutanedioic acid;carbonate (CID 174334285) is calcium;2-aminobutanedioic acid;carbonate.
What is the SMILES notation for calcium;2-aminobutanedioic acid;carbonate?
The canonical SMILES for calcium;2-aminobutanedioic acid;carbonate is NC(CC(=O)O)C(=O)O.O=C([O-])[O-].[Ca+2].
What is the InChIKey of calcium;2-aminobutanedioic acid;carbonate?
The InChIKey is JEEFUUDXSCMBKW-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H7NO4.CH2O3.Ca/c5-2(4(8)9)1-3(6)7;2-1(3)4;/h2H,1,5H2,(H,6,7)(H,8,9);(H2,2,3,4);/q;;+2/p-2.
What are the key properties of calcium;2-aminobutanedioic acid;carbonate?
calcium;2-aminobutanedioic acid;carbonate has a molecular weight of 233.19 g/mol, XLogP of -3.95, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-aminobutanedioic acid;carbonate is sourced from PubChem (CID 174334285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).