tetrasodium;2-(1,2-dicarboxylatoethylamino)-3-hydroxybutanedioate

C8H7NNa4O9 — CID 25168487

IUPACtetrasodium;2-(1,2-dicarboxylatoethylamino)-3-hydroxybutanedioate
SMILESO=C([O-])CC(NC(C(=O)[O-])C(O)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C8H11NO9.4Na/c10-3(11)1-2(6(13)14)9-4(7(15)16)5(12)8(17)18;;;;/h2,4-5,9,12H,1H2,(H,10,11)(H,13,14)(H,15,16)(H,17,18);;;;/q;4*+1/p-4
InChIKeyDTXLBRAVKYTGFE-UHFFFAOYSA-J
MW353.10 g/mol
LogP-19.92
Rot. Bonds8

About tetrasodium;2-(1,2-dicarboxylatoethylamino)-3-hydroxybutanedioate

tetrasodium;2-(1,2-dicarboxylatoethylamino)-3-hydroxybutanedioate (PubChem CID 25168487) has the molecular formula C8H7NNa4O9 and a molecular weight of 353.10 g/mol. Its IUPAC name is tetrasodium;2-(1,2-dicarboxylatoethylamino)-3-hydroxybutanedioate.

Molecular Properties

Compound Nametetrasodium;2-(1,2-dicarboxylatoethylamino)-3-hydroxybutanedioate
PubChem CID25168487
Molecular FormulaC8H7NNa4O9
Molecular Weight353.10 g/mol
Exact Mass352.97
IUPAC Nametetrasodium;2-(1,2-dicarboxylatoethylamino)-3-hydroxybutanedioate
SMILESO=C([O-])CC(NC(C(=O)[O-])C(O)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C8H11NO9.4Na/c10-3(11)1-2(6(13)14)9-4(7(15)16)5(12)8(17)18;;;;/h2,4-5,9,12H,1H2,(H,10,11)(H,13,14)(H,15,16)(H,17,18);;;;/q;4*+1/p-4
InChIKeyDTXLBRAVKYTGFE-UHFFFAOYSA-J
XLogP-19.92
TPSA192.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.10
LogP ≤ 5-19.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-(1,2-dicarboxylatoethylamino)-3-hydroxybutanedioate?
The IUPAC name of tetrasodium;2-(1,2-dicarboxylatoethylamino)-3-hydroxybutanedioate (CID 25168487) is tetrasodium;2-(1,2-dicarboxylatoethylamino)-3-hydroxybutanedioate.
What is the SMILES notation for tetrasodium;2-(1,2-dicarboxylatoethylamino)-3-hydroxybutanedioate?
The canonical SMILES for tetrasodium;2-(1,2-dicarboxylatoethylamino)-3-hydroxybutanedioate is O=C([O-])CC(NC(C(=O)[O-])C(O)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;2-(1,2-dicarboxylatoethylamino)-3-hydroxybutanedioate?
The InChIKey is DTXLBRAVKYTGFE-UHFFFAOYSA-J. The full InChI is InChI=1S/C8H11NO9.4Na/c10-3(11)1-2(6(13)14)9-4(7(15)16)5(12)8(17)18;;;;/h2,4-5,9,12H,1H2,(H,10,11)(H,13,14)(H,15,16)(H,17,18);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;2-(1,2-dicarboxylatoethylamino)-3-hydroxybutanedioate?
tetrasodium;2-(1,2-dicarboxylatoethylamino)-3-hydroxybutanedioate has a molecular weight of 353.10 g/mol, XLogP of -19.92, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2-(1,2-dicarboxylatoethylamino)-3-hydroxybutanedioate is sourced from PubChem (CID 25168487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).