calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate

C8H8CaNNaO8 — CID 175697415

IUPACcalcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate
SMILESO=C([O-])CC(NC(CC(=O)O)C(=O)[O-])C(=O)[O-].[Ca+2].[Na+]
InChIInChI=1S/C8H11NO8.Ca.Na/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;+1/p-3
InChIKeyDYTAJSNYEQHECT-UHFFFAOYSA-K
MW309.22 g/mol
LogP-8.95
Rot. Bonds8

About calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate

calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate (PubChem CID 175697415) has the molecular formula C8H8CaNNaO8 and a molecular weight of 309.22 g/mol. Its IUPAC name is calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate.

Molecular Properties

Compound Namecalcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate
PubChem CID175697415
Molecular FormulaC8H8CaNNaO8
Molecular Weight309.22 g/mol
Exact Mass308.98
IUPAC Namecalcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate
SMILESO=C([O-])CC(NC(CC(=O)O)C(=O)[O-])C(=O)[O-].[Ca+2].[Na+]
InChIInChI=1S/C8H11NO8.Ca.Na/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;+1/p-3
InChIKeyDYTAJSNYEQHECT-UHFFFAOYSA-K
XLogP-8.95
TPSA169.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 5-8.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tetrasodium bis((2S)-2-(1,2-dicarboxyethylamino)butanedioate)
CID 173150410
tetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate)
CID 141058065
dicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate
CID 176895513
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
sodium 2-(carbamoylamino)-4-hydroxy-4-oxobutanoate
CID 155673077
calcium 2-(carbamoylamino)butanedioate
CID 156759447
disodium;(2S)-2-(2,2-dihydroxyethylamino)butanedioate
CID 139890235
(2S)-2-(carbamoylamino)butanedioate
CID 5460257
disodium;(2S)-2-[(2-carboxy-1-carboxylatoethyl)amino]-5-(diaminomethylideneamino)pentanoate;hydrate
CID 170987998
2-[(2-aminoacetyl)amino]butanedioate
CID 22257641

Frequently Asked Questions

What is the IUPAC name of calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate?
The IUPAC name of calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate (CID 175697415) is calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate.
What is the SMILES notation for calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate?
The canonical SMILES for calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate is O=C([O-])CC(NC(CC(=O)O)C(=O)[O-])C(=O)[O-].[Ca+2].[Na+].
What is the InChIKey of calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate?
The InChIKey is DYTAJSNYEQHECT-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H11NO8.Ca.Na/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;+1/p-3.
What are the key properties of calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate?
calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate has a molecular weight of 309.22 g/mol, XLogP of -8.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate is sourced from PubChem (CID 175697415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).