disodium;(2S)-2-aminopentanedioic acid;sulfate

C5H9NNa2O8S — CID 157119463

IUPACdisodium;(2S)-2-aminopentanedioic acid;sulfate
SMILESN[C@@H](CCC(=O)O)C(=O)O.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C5H9NO4.2Na.H2O4S/c6-3(5(9)10)1-2-4(7)8;;;1-5(2,3)4/h3H,1-2,6H2,(H,7,8)(H,9,10);;;(H2,1,2,3,4)/q;2*+1;/p-2/t3-;;;/m0.../s1
InChIKeyAHUJSPJYJUGWAW-LHWPGRLPSA-L
MW289.17 g/mol
LogP-8.07
Rot. Bonds4

About disodium;(2S)-2-aminopentanedioic acid;sulfate

disodium;(2S)-2-aminopentanedioic acid;sulfate (PubChem CID 157119463) has the molecular formula C5H9NNa2O8S and a molecular weight of 289.17 g/mol. Its IUPAC name is disodium;(2S)-2-aminopentanedioic acid;sulfate.

Molecular Properties

Compound Namedisodium;(2S)-2-aminopentanedioic acid;sulfate
PubChem CID157119463
Molecular FormulaC5H9NNa2O8S
Molecular Weight289.17 g/mol
Exact Mass288.98
IUPAC Namedisodium;(2S)-2-aminopentanedioic acid;sulfate
SMILESN[C@@H](CCC(=O)O)C(=O)O.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C5H9NO4.2Na.H2O4S/c6-3(5(9)10)1-2-4(7)8;;;1-5(2,3)4/h3H,1-2,6H2,(H,7,8)(H,9,10);;;(H2,1,2,3,4)/q;2*+1;/p-2/t3-;;;/m0.../s1
InChIKeyAHUJSPJYJUGWAW-LHWPGRLPSA-L
XLogP-8.07
TPSA180.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 5-8.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium;(2R)-2-aminopentanedioic acid;hydride
CID 172998244
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
sodium;(2R)-2-aminopentanedioic acid;hydride;hydrate
CID 173032516
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
2-aminopentanedioic acid;hexahydrate
CID 173177476
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
2-aminopentanedioic acid;methanesulfonic acid
CID 87765060

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-aminopentanedioic acid;sulfate?
The IUPAC name of disodium;(2S)-2-aminopentanedioic acid;sulfate (CID 157119463) is disodium;(2S)-2-aminopentanedioic acid;sulfate.
What is the SMILES notation for disodium;(2S)-2-aminopentanedioic acid;sulfate?
The canonical SMILES for disodium;(2S)-2-aminopentanedioic acid;sulfate is N[C@@H](CCC(=O)O)C(=O)O.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-aminopentanedioic acid;sulfate?
The InChIKey is AHUJSPJYJUGWAW-LHWPGRLPSA-L. The full InChI is InChI=1S/C5H9NO4.2Na.H2O4S/c6-3(5(9)10)1-2-4(7)8;;;1-5(2,3)4/h3H,1-2,6H2,(H,7,8)(H,9,10);;;(H2,1,2,3,4)/q;2*+1;/p-2/t3-;;;/m0.../s1.
What are the key properties of disodium;(2S)-2-aminopentanedioic acid;sulfate?
disodium;(2S)-2-aminopentanedioic acid;sulfate has a molecular weight of 289.17 g/mol, XLogP of -8.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-aminopentanedioic acid;sulfate is sourced from PubChem (CID 157119463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).