disodium;(2S)-2-[bis(1-hydroxyethyl)amino]butanedioate

C8H13NNa2O6 — CID 87962220

IUPACdisodium;(2S)-2-[bis(1-hydroxyethyl)amino]butanedioate
SMILESCC(O)N(C(C)O)[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H15NO6.2Na/c1-4(10)9(5(2)11)6(8(14)15)3-7(12)13;;/h4-6,10-11H,3H2,1-2H3,(H,12,13)(H,14,15);;/q;2*+1/p-2/t4?,5?,6-;;/m0../s1
InChIKeyBJURDNFTFHZHBA-NPAXKIATSA-L
MW265.17 g/mol
LogP-9.77
Rot. Bonds6

About disodium;(2S)-2-[bis(1-hydroxyethyl)amino]butanedioate

disodium;(2S)-2-[bis(1-hydroxyethyl)amino]butanedioate (PubChem CID 87962220) has the molecular formula C8H13NNa2O6 and a molecular weight of 265.17 g/mol. Its IUPAC name is disodium;(2S)-2-[bis(1-hydroxyethyl)amino]butanedioate.

Molecular Properties

Compound Namedisodium;(2S)-2-[bis(1-hydroxyethyl)amino]butanedioate
PubChem CID87962220
Molecular FormulaC8H13NNa2O6
Molecular Weight265.17 g/mol
Exact Mass265.05
IUPAC Namedisodium;(2S)-2-[bis(1-hydroxyethyl)amino]butanedioate
SMILESCC(O)N(C(C)O)[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H15NO6.2Na/c1-4(10)9(5(2)11)6(8(14)15)3-7(12)13;;/h4-6,10-11H,3H2,1-2H3,(H,12,13)(H,14,15);;/q;2*+1/p-2/t4?,5?,6-;;/m0../s1
InChIKeyBJURDNFTFHZHBA-NPAXKIATSA-L
XLogP-9.77
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.17
LogP ≤ 5-9.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

disodium bis(3-hydroxybutanoate)
CID 140970617
disodium;(2S)-2-hydroxybutanedioate
CID 6097189
potassium (3R)-3-hydroxybutanoate
CID 23704427
disodium;2-[carboxylatomethyl(1-hydroxyethyl)amino]acetate
CID 22151994
dipotassium;2-methylbutanedioate
CID 87067134
azanium;sodium;(2S)-2-hydroxybutanedioate
CID 141157633
sodium;2-hydroxybutanedioate;dihydrate
CID 22761792
disodium;(2S)-2-(2,2-dihydroxyethylamino)butanedioate
CID 139890235
calcium bis(3-methylbutanoate)
CID 6453767
tetrakis(3-methylbutanoate);zirconium(4+)
CID 158092417
trisodium;2-[bis(carboxylatomethyl)amino]propanoate;hydrate
CID 70699979
sodium (2S)-2-(2,2-dihydroxyethylamino)propanoate
CID 141052836

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-[bis(1-hydroxyethyl)amino]butanedioate?
The IUPAC name of disodium;(2S)-2-[bis(1-hydroxyethyl)amino]butanedioate (CID 87962220) is disodium;(2S)-2-[bis(1-hydroxyethyl)amino]butanedioate.
What is the SMILES notation for disodium;(2S)-2-[bis(1-hydroxyethyl)amino]butanedioate?
The canonical SMILES for disodium;(2S)-2-[bis(1-hydroxyethyl)amino]butanedioate is CC(O)N(C(C)O)[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-[bis(1-hydroxyethyl)amino]butanedioate?
The InChIKey is BJURDNFTFHZHBA-NPAXKIATSA-L. The full InChI is InChI=1S/C8H15NO6.2Na/c1-4(10)9(5(2)11)6(8(14)15)3-7(12)13;;/h4-6,10-11H,3H2,1-2H3,(H,12,13)(H,14,15);;/q;2*+1/p-2/t4?,5?,6-;;/m0../s1.
What are the key properties of disodium;(2S)-2-[bis(1-hydroxyethyl)amino]butanedioate?
disodium;(2S)-2-[bis(1-hydroxyethyl)amino]butanedioate has a molecular weight of 265.17 g/mol, XLogP of -9.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-[bis(1-hydroxyethyl)amino]butanedioate is sourced from PubChem (CID 87962220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).