disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate

C8H11NNa2O5S — CID 86593470

IUPACdisodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate
SMILESO=C([O-])CC[C@H](NC(=O)CCS)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H13NO5S.2Na/c10-6(3-4-15)9-5(8(13)14)1-2-7(11)12;;/h5,15H,1-4H2,(H,9,10)(H,11,12)(H,13,14);;/q;2*+1/p-2/t5-;;/m0../s1
InChIKeyXQBUBHFSTWGZPH-XRIGFGBMSA-L
MW279.23 g/mol
LogP-8.92
Rot. Bonds7

About disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate

disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate (PubChem CID 86593470) has the molecular formula C8H11NNa2O5S and a molecular weight of 279.23 g/mol. Its IUPAC name is disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate.

Molecular Properties

Compound Namedisodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate
PubChem CID86593470
Molecular FormulaC8H11NNa2O5S
Molecular Weight279.23 g/mol
Exact Mass279.02
IUPAC Namedisodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate
SMILESO=C([O-])CC[C@H](NC(=O)CCS)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H13NO5S.2Na/c10-6(3-4-15)9-5(8(13)14)1-2-7(11)12;;/h5,15H,1-4H2,(H,9,10)(H,11,12)(H,13,14);;/q;2*+1/p-2/t5-;;/m0../s1
InChIKeyXQBUBHFSTWGZPH-XRIGFGBMSA-L
XLogP-8.92
TPSA109.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 5-8.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

disodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate
CID 141084417
disodium;2-acetamidopentanedioate
CID 18539436
tetralithium;(2S)-2-[[2-[[(1S)-1,3-dicarboxylatopropyl]amino]-2-oxoacetyl]amino]pentanedioate
CID 162517555
disodium;(2S)-2-(undec-10-enoylamino)pentanedioate
CID 169423507
disodium;(2S)-2-(hydroxyamino)pentanedioate
CID 87933106
calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate
CID 139597136
potassium;(2S)-2-(dodecanoylamino)pentanedioate;hydron
CID 71587285
zinc (2S)-2-(carbamoylamino)pentanedioate
CID 175394718
2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate
CID 140657757
2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate
CID 140657755
(2S)-2-(3-carboxylatopropanoylamino)-5-oxopentanoate
CID 25244043
2-[(2-phenylacetyl)amino]pentanedioate
CID 19350015

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate?
The IUPAC name of disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate (CID 86593470) is disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate.
What is the SMILES notation for disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate?
The canonical SMILES for disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate is O=C([O-])CC[C@H](NC(=O)CCS)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate?
The InChIKey is XQBUBHFSTWGZPH-XRIGFGBMSA-L. The full InChI is InChI=1S/C8H13NO5S.2Na/c10-6(3-4-15)9-5(8(13)14)1-2-7(11)12;;/h5,15H,1-4H2,(H,9,10)(H,11,12)(H,13,14);;/q;2*+1/p-2/t5-;;/m0../s1.
What are the key properties of disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate?
disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate has a molecular weight of 279.23 g/mol, XLogP of -8.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate is sourced from PubChem (CID 86593470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).