disodium;(2S)-2-[bis(2-hydroxyethyl)amino]butanedioate

C8H13NNa2O6 — CID 12018565

IUPACdisodium;(2S)-2-[bis(2-hydroxyethyl)amino]butanedioate
SMILESO=C([O-])C[C@@H](C(=O)[O-])N(CCO)CCO.[Na+].[Na+]
InChIInChI=1S/C8H15NO6.2Na/c10-3-1-9(2-4-11)6(8(14)15)5-7(12)13;;/h6,10-11H,1-5H2,(H,12,13)(H,14,15);;/q;2*+1/p-2/t6-;;/m0../s1
InChIKeyWTWYSZBMGPEZRB-ILKKLZGPSA-L
MW265.17 g/mol
LogP-10.46
Rot. Bonds8

About disodium;(2S)-2-[bis(2-hydroxyethyl)amino]butanedioate

disodium;(2S)-2-[bis(2-hydroxyethyl)amino]butanedioate (PubChem CID 12018565) has the molecular formula C8H13NNa2O6 and a molecular weight of 265.17 g/mol. Its IUPAC name is disodium;(2S)-2-[bis(2-hydroxyethyl)amino]butanedioate.

Molecular Properties

Compound Namedisodium;(2S)-2-[bis(2-hydroxyethyl)amino]butanedioate
PubChem CID12018565
Molecular FormulaC8H13NNa2O6
Molecular Weight265.17 g/mol
Exact Mass265.05
IUPAC Namedisodium;(2S)-2-[bis(2-hydroxyethyl)amino]butanedioate
SMILESO=C([O-])C[C@@H](C(=O)[O-])N(CCO)CCO.[Na+].[Na+]
InChIInChI=1S/C8H15NO6.2Na/c10-3-1-9(2-4-11)6(8(14)15)5-7(12)13;;/h6,10-11H,1-5H2,(H,12,13)(H,14,15);;/q;2*+1/p-2/t6-;;/m0../s1
InChIKeyWTWYSZBMGPEZRB-ILKKLZGPSA-L
XLogP-10.46
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.17
LogP ≤ 5-10.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-[bis(2-hydroxyethyl)amino]butanedioate?
The IUPAC name of disodium;(2S)-2-[bis(2-hydroxyethyl)amino]butanedioate (CID 12018565) is disodium;(2S)-2-[bis(2-hydroxyethyl)amino]butanedioate.
What is the SMILES notation for disodium;(2S)-2-[bis(2-hydroxyethyl)amino]butanedioate?
The canonical SMILES for disodium;(2S)-2-[bis(2-hydroxyethyl)amino]butanedioate is O=C([O-])C[C@@H](C(=O)[O-])N(CCO)CCO.[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-[bis(2-hydroxyethyl)amino]butanedioate?
The InChIKey is WTWYSZBMGPEZRB-ILKKLZGPSA-L. The full InChI is InChI=1S/C8H15NO6.2Na/c10-3-1-9(2-4-11)6(8(14)15)5-7(12)13;;/h6,10-11H,1-5H2,(H,12,13)(H,14,15);;/q;2*+1/p-2/t6-;;/m0../s1.
What are the key properties of disodium;(2S)-2-[bis(2-hydroxyethyl)amino]butanedioate?
disodium;(2S)-2-[bis(2-hydroxyethyl)amino]butanedioate has a molecular weight of 265.17 g/mol, XLogP of -10.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-[bis(2-hydroxyethyl)amino]butanedioate is sourced from PubChem (CID 12018565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).