sodium 2-(2-sulfosulfanylpropanoylamino)acetate

C5H8NNaO6S2 — CID 23681633

IUPACsodium 2-(2-sulfosulfanylpropanoylamino)acetate
SMILESCC(SS(=O)(=O)O)C(=O)NCC(=O)[O-].[Na+]
InChIInChI=1S/C5H9NO6S2.Na/c1-3(13-14(10,11)12)5(9)6-2-4(7)8;/h3H,2H2,1H3,(H,6,9)(H,7,8)(H,10,11,12);/q;+1/p-1
InChIKeyJPNFQHLRXBKLKX-UHFFFAOYSA-M
MW265.24 g/mol
LogP-5.22
Rot. Bonds5

About sodium 2-(2-sulfosulfanylpropanoylamino)acetate

sodium 2-(2-sulfosulfanylpropanoylamino)acetate (PubChem CID 23681633) has the molecular formula C5H8NNaO6S2 and a molecular weight of 265.24 g/mol. Its IUPAC name is sodium 2-(2-sulfosulfanylpropanoylamino)acetate.

Molecular Properties

Compound Namesodium 2-(2-sulfosulfanylpropanoylamino)acetate
PubChem CID23681633
Molecular FormulaC5H8NNaO6S2
Molecular Weight265.24 g/mol
Exact Mass264.97
IUPAC Namesodium 2-(2-sulfosulfanylpropanoylamino)acetate
SMILESCC(SS(=O)(=O)O)C(=O)NCC(=O)[O-].[Na+]
InChIInChI=1S/C5H9NO6S2.Na/c1-3(13-14(10,11)12)5(9)6-2-4(7)8;/h3H,2H2,1H3,(H,6,9)(H,7,8)(H,10,11,12);/q;+1/p-1
InChIKeyJPNFQHLRXBKLKX-UHFFFAOYSA-M
XLogP-5.22
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 5-5.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-[[(2R)-2-sulfanylpropanoyl]amino]acetate
CID 76968776
2-[2-[(2-azaniumylacetyl)amino]propanoylamino]acetate
CID 23278182
sodium 2-(carboxyamino)acetate
CID 58758121
2-acetamidoacetate;chromium(3+)
CID 161474806
[1-(carboxymethylamino)-1-oxopropan-2-yl]sulfanylthallium
CID 145330840
2-[[(2R)-2-[[(2R)-2-azaniumylpropanoyl]amino]-4-methylpentanoyl]amino]acetate
CID 6992447
2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 7019094
2-(2-nitrososulfanylpropanoylamino)acetic acid
CID 100944735
3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid
CID 130279737
tetrasodium bis(2-(carboxylatomethylamino)acetate)
CID 141397482
1-carbamoyloxy-1-sulfosulfanylethane
CID 87199251
lithium;sodium;2-methylpropanoate;propanoate
CID 22366595

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2-sulfosulfanylpropanoylamino)acetate?
The IUPAC name of sodium 2-(2-sulfosulfanylpropanoylamino)acetate (CID 23681633) is sodium 2-(2-sulfosulfanylpropanoylamino)acetate.
What is the SMILES notation for sodium 2-(2-sulfosulfanylpropanoylamino)acetate?
The canonical SMILES for sodium 2-(2-sulfosulfanylpropanoylamino)acetate is CC(SS(=O)(=O)O)C(=O)NCC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2-sulfosulfanylpropanoylamino)acetate?
The InChIKey is JPNFQHLRXBKLKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9NO6S2.Na/c1-3(13-14(10,11)12)5(9)6-2-4(7)8;/h3H,2H2,1H3,(H,6,9)(H,7,8)(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2-(2-sulfosulfanylpropanoylamino)acetate?
sodium 2-(2-sulfosulfanylpropanoylamino)acetate has a molecular weight of 265.24 g/mol, XLogP of -5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-sulfosulfanylpropanoylamino)acetate is sourced from PubChem (CID 23681633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).