tetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate)

C16H18N2Na4O16 — CID 141058065

IUPACtetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate)
SMILESO=C([O-])CC(NC(CC(=O)O)C(=O)O)C(=O)[O-].O=C([O-])CC(NC(CC(=O)O)C(=O)O)C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C8H11NO8.4Na/c2*10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13;;;;/h2*3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;;;/q;;4*+1/p-4
InChIKeyUSBUMRRSOUMNAD-UHFFFAOYSA-J
MW586.28 g/mol
LogP-20.46
Rot. Bonds16

About tetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate)

tetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate) (PubChem CID 141058065) has the molecular formula C16H18N2Na4O16 and a molecular weight of 586.28 g/mol. Its IUPAC name is tetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate).

Molecular Properties

Compound Nametetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate)
PubChem CID141058065
Molecular FormulaC16H18N2Na4O16
Molecular Weight586.28 g/mol
Exact Mass586.02
IUPAC Nametetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate)
SMILESO=C([O-])CC(NC(CC(=O)O)C(=O)O)C(=O)[O-].O=C([O-])CC(NC(CC(=O)O)C(=O)O)C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C8H11NO8.4Na/c2*10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13;;;;/h2*3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;;;/q;;4*+1/p-4
InChIKeyUSBUMRRSOUMNAD-UHFFFAOYSA-J
XLogP-20.46
TPSA333.78 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.28
LogP ≤ 5-20.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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Related Compounds

tetrasodium bis((2S)-2-(1,2-dicarboxyethylamino)butanedioate)
CID 173150410
calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate
CID 175697415
bis(cobalt(2+));2-(1,2-dicarboxylatoethylamino)butanedioate
CID 175697407
2-(1,2-dicarboxylatoethylamino)butanedioate;bis(manganese(2+))
CID 87472232
dicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate
CID 176895513
calcium;magnesium;2-(1,2-dicarboxylatoethylamino)butanedioate
CID 87157443
2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid
CID 132518593
2-(1-iodoethylamino)butanedioic acid
CID 155084761
sodium 2-(carbamoylamino)-4-hydroxy-4-oxobutanoate
CID 155673077
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

Frequently Asked Questions

What is the IUPAC name of tetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate)?
The IUPAC name of tetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate) (CID 141058065) is tetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate).
What is the SMILES notation for tetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate)?
The canonical SMILES for tetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate) is O=C([O-])CC(NC(CC(=O)O)C(=O)O)C(=O)[O-].O=C([O-])CC(NC(CC(=O)O)C(=O)O)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate)?
The InChIKey is USBUMRRSOUMNAD-UHFFFAOYSA-J. The full InChI is InChI=1S/2C8H11NO8.4Na/c2*10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13;;;;/h2*3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;;;/q;;4*+1/p-4.
What are the key properties of tetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate)?
tetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate) has a molecular weight of 586.28 g/mol, XLogP of -20.46, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate) is sourced from PubChem (CID 141058065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).