disodium;(2S)-2-(2,2-dihydroxyethylamino)butanedioate

C6H9NNa2O6 — CID 139890235

IUPACdisodium;(2S)-2-(2,2-dihydroxyethylamino)butanedioate
SMILESO=C([O-])C[C@H](NCC(O)O)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H11NO6.2Na/c8-4(9)1-3(6(12)13)7-2-5(10)11;;/h3,5,7,10-11H,1-2H2,(H,8,9)(H,12,13);;/q;2*+1/p-2/t3-;;/m0../s1
InChIKeyOMPINXYCRMMYJV-QTNFYWBSSA-L
MW237.12 g/mol
LogP-10.85
Rot. Bonds6

About disodium;(2S)-2-(2,2-dihydroxyethylamino)butanedioate

disodium;(2S)-2-(2,2-dihydroxyethylamino)butanedioate (PubChem CID 139890235) has the molecular formula C6H9NNa2O6 and a molecular weight of 237.12 g/mol. Its IUPAC name is disodium;(2S)-2-(2,2-dihydroxyethylamino)butanedioate.

Molecular Properties

Compound Namedisodium;(2S)-2-(2,2-dihydroxyethylamino)butanedioate
PubChem CID139890235
Molecular FormulaC6H9NNa2O6
Molecular Weight237.12 g/mol
Exact Mass237.02
IUPAC Namedisodium;(2S)-2-(2,2-dihydroxyethylamino)butanedioate
SMILESO=C([O-])C[C@H](NCC(O)O)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H11NO6.2Na/c8-4(9)1-3(6(12)13)7-2-5(10)11;;/h3,5,7,10-11H,1-2H2,(H,8,9)(H,12,13);;/q;2*+1/p-2/t3-;;/m0../s1
InChIKeyOMPINXYCRMMYJV-QTNFYWBSSA-L
XLogP-10.85
TPSA132.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.12
LogP ≤ 5-10.85
H-Bond Donors ≤ 53
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

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
calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate
CID 175697415
sodium (2S)-2-(2,2-dihydroxyethylamino)propanoate
CID 141052836
disodium;2-(dodecylamino)butanedioate
CID 101484002
carbon monoxide;(2S)-2-(carboxylatomethylamino)butanedioate;hydron;technetium-99
CID 76964784
tetrasodium bis((2S)-2-(1,2-dicarboxyethylamino)butanedioate)
CID 173150410
tetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate)
CID 141058065
(2S)-2-(carbamoylamino)butanedioate
CID 5460257
disodium bis(3-hydroxybutanoate)
CID 140970617

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-(2,2-dihydroxyethylamino)butanedioate?
The IUPAC name of disodium;(2S)-2-(2,2-dihydroxyethylamino)butanedioate (CID 139890235) is disodium;(2S)-2-(2,2-dihydroxyethylamino)butanedioate.
What is the SMILES notation for disodium;(2S)-2-(2,2-dihydroxyethylamino)butanedioate?
The canonical SMILES for disodium;(2S)-2-(2,2-dihydroxyethylamino)butanedioate is O=C([O-])C[C@H](NCC(O)O)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-(2,2-dihydroxyethylamino)butanedioate?
The InChIKey is OMPINXYCRMMYJV-QTNFYWBSSA-L. The full InChI is InChI=1S/C6H11NO6.2Na/c8-4(9)1-3(6(12)13)7-2-5(10)11;;/h3,5,7,10-11H,1-2H2,(H,8,9)(H,12,13);;/q;2*+1/p-2/t3-;;/m0../s1.
What are the key properties of disodium;(2S)-2-(2,2-dihydroxyethylamino)butanedioate?
disodium;(2S)-2-(2,2-dihydroxyethylamino)butanedioate has a molecular weight of 237.12 g/mol, XLogP of -10.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-(2,2-dihydroxyethylamino)butanedioate is sourced from PubChem (CID 139890235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).