dicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate

C8H7Ca2NO8 — CID 176895513

IUPACdicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate
SMILESO=C([O-])CC(NC(CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2]
InChIInChI=1S/C8H11NO8.2Ca/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13;;/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;/q;2*+2/p-4
InChIKeyJYYUOMUKDKRYBH-UHFFFAOYSA-J
MW325.30 g/mol
LogP-7.67
Rot. Bonds8

About dicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate

dicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate (PubChem CID 176895513) has the molecular formula C8H7Ca2NO8 and a molecular weight of 325.30 g/mol. Its IUPAC name is dicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate.

Molecular Properties

Compound Namedicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate
PubChem CID176895513
Molecular FormulaC8H7Ca2NO8
Molecular Weight325.30 g/mol
Exact Mass324.94
IUPAC Namedicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate
SMILESO=C([O-])CC(NC(CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2]
InChIInChI=1S/C8H11NO8.2Ca/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13;;/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;/q;2*+2/p-4
InChIKeyJYYUOMUKDKRYBH-UHFFFAOYSA-J
XLogP-7.67
TPSA172.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 5-7.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

calcium;magnesium;2-(1,2-dicarboxylatoethylamino)butanedioate
CID 87157443
bis(cobalt(2+));2-(1,2-dicarboxylatoethylamino)butanedioate
CID 175697407
2-(1,2-dicarboxylatoethylamino)butanedioate;bis(manganese(2+))
CID 87472232
calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate
CID 175697415
tetrasodium bis((2S)-2-(1,2-dicarboxyethylamino)butanedioate)
CID 173150410
tetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate)
CID 141058065
calcium 2-(carbamoylamino)butanedioate
CID 156759447
disodium;(2S)-2-(2,2-dihydroxyethylamino)butanedioate
CID 139890235
(2S)-2-(carbamoylamino)butanedioate
CID 5460257
2-[(2-aminoacetyl)amino]butanedioate
CID 22257641
carbon monoxide;(2S)-2-(carboxylatomethylamino)butanedioate;hydron;technetium-99
CID 76964784
disodium;(2S)-2-[[(E)-4-oxopent-2-en-2-yl]amino]butanedioate
CID 88658660

Frequently Asked Questions

What is the IUPAC name of dicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate?
The IUPAC name of dicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate (CID 176895513) is dicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate.
What is the SMILES notation for dicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate?
The canonical SMILES for dicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate is O=C([O-])CC(NC(CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].
What is the InChIKey of dicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate?
The InChIKey is JYYUOMUKDKRYBH-UHFFFAOYSA-J. The full InChI is InChI=1S/C8H11NO8.2Ca/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13;;/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;/q;2*+2/p-4.
What are the key properties of dicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate?
dicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate has a molecular weight of 325.30 g/mol, XLogP of -7.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate is sourced from PubChem (CID 176895513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).