sodium 1-hydroxy-3-methyl-1-oxo-2-[(2-sulfonatosulfanylacetyl)amino]pentane

C8H14NNaO6S2 — CID 23010486

IUPACsodium 1-hydroxy-3-methyl-1-oxo-2-[(2-sulfonatosulfanylacetyl)amino]pentane
SMILESCCC(C)C(NC(=O)CSS(=O)(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C8H15NO6S2.Na/c1-3-5(2)7(8(11)12)9-6(10)4-16-17(13,14)15;/h5,7H,3-4H2,1-2H3,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyCCGSXXWJGLFXDS-UHFFFAOYSA-M
MW307.33 g/mol
LogP-3.20
Rot. Bonds7

About sodium 1-hydroxy-3-methyl-1-oxo-2-[(2-sulfonatosulfanylacetyl)amino]pentane

sodium 1-hydroxy-3-methyl-1-oxo-2-[(2-sulfonatosulfanylacetyl)amino]pentane (PubChem CID 23010486) has the molecular formula C8H14NNaO6S2 and a molecular weight of 307.33 g/mol. Its IUPAC name is sodium 1-hydroxy-3-methyl-1-oxo-2-[(2-sulfonatosulfanylacetyl)amino]pentane.

Molecular Properties

Compound Namesodium 1-hydroxy-3-methyl-1-oxo-2-[(2-sulfonatosulfanylacetyl)amino]pentane
PubChem CID23010486
Molecular FormulaC8H14NNaO6S2
Molecular Weight307.33 g/mol
Exact Mass307.02
IUPAC Namesodium 1-hydroxy-3-methyl-1-oxo-2-[(2-sulfonatosulfanylacetyl)amino]pentane
SMILESCCC(C)C(NC(=O)CSS(=O)(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C8H15NO6S2.Na/c1-3-5(2)7(8(11)12)9-6(10)4-16-17(13,14)15;/h5,7H,3-4H2,1-2H3,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyCCGSXXWJGLFXDS-UHFFFAOYSA-M
XLogP-3.20
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 5-3.20
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'}

Analyze sodium 1-hydroxy-3-methyl-1-oxo-2-[(2-sulfonatosulfanylacetyl)amino]pentane with MolForge

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Related Compounds

3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid
CID 43183431
2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid
CID 139416074
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
[2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium
CID 44551456
(2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid
CID 119193969
(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid
CID 30077393
3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid
CID 61157730
2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-methylpentanoic acid
CID 43356489
(2S,3S)-2-[[5-(diethylamino)-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 119194062
2-(3-methoxypropanoylamino)-3-methylpentanoic acid
CID 60759451
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
(2S)-3-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
CID 61172904

Frequently Asked Questions

What is the IUPAC name of sodium 1-hydroxy-3-methyl-1-oxo-2-[(2-sulfonatosulfanylacetyl)amino]pentane?
The IUPAC name of sodium 1-hydroxy-3-methyl-1-oxo-2-[(2-sulfonatosulfanylacetyl)amino]pentane (CID 23010486) is sodium 1-hydroxy-3-methyl-1-oxo-2-[(2-sulfonatosulfanylacetyl)amino]pentane.
What is the SMILES notation for sodium 1-hydroxy-3-methyl-1-oxo-2-[(2-sulfonatosulfanylacetyl)amino]pentane?
The canonical SMILES for sodium 1-hydroxy-3-methyl-1-oxo-2-[(2-sulfonatosulfanylacetyl)amino]pentane is CCC(C)C(NC(=O)CSS(=O)(=O)[O-])C(=O)O.[Na+].
What is the InChIKey of sodium 1-hydroxy-3-methyl-1-oxo-2-[(2-sulfonatosulfanylacetyl)amino]pentane?
The InChIKey is CCGSXXWJGLFXDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15NO6S2.Na/c1-3-5(2)7(8(11)12)9-6(10)4-16-17(13,14)15;/h5,7H,3-4H2,1-2H3,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 1-hydroxy-3-methyl-1-oxo-2-[(2-sulfonatosulfanylacetyl)amino]pentane?
sodium 1-hydroxy-3-methyl-1-oxo-2-[(2-sulfonatosulfanylacetyl)amino]pentane has a molecular weight of 307.33 g/mol, XLogP of -3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxy-3-methyl-1-oxo-2-[(2-sulfonatosulfanylacetyl)amino]pentane is sourced from PubChem (CID 23010486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).