sodium 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate

C8H14NNaO6S — CID 59439707

IUPACsodium 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate
SMILESCCC(C)C(=O)NC(CS(=O)(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C8H15NO6S.Na/c1-3-5(2)7(10)9-6(8(11)12)4-16(13,14)15;/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyBJFDYLGOFPMUNR-UHFFFAOYSA-M
MW275.26 g/mol
LogP-3.85
Rot. Bonds6

About sodium 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate

sodium 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate (PubChem CID 59439707) has the molecular formula C8H14NNaO6S and a molecular weight of 275.26 g/mol. Its IUPAC name is sodium 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate
PubChem CID59439707
Molecular FormulaC8H14NNaO6S
Molecular Weight275.26 g/mol
Exact Mass275.04
IUPAC Namesodium 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate
SMILESCCC(C)C(=O)NC(CS(=O)(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C8H15NO6S.Na/c1-3-5(2)7(10)9-6(8(11)12)4-16(13,14)15;/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyBJFDYLGOFPMUNR-UHFFFAOYSA-M
XLogP-3.85
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-3.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylbutanoylamino)heptanoic acid
CID 115910245
(2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104517781
2-(2-methylbutanoylamino)propanoic acid
CID 14758658
N-[(2R)-1-hydroxybutan-2-yl]-2-methylbutanamide
CID 103919845
N-[3-(chloroamino)propyl]-2-methylprop-2-enamide;3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide;tetrabutylazanium
CID 159508488
(2S)-3-hydroxy-2-(2-methylpentanoylamino)propanoic acid
CID 61151739
(2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid
CID 107774907
N-[(2R)-butan-2-yl]-2-methylbutanamide
CID 88542995
ethane;N-ethyl-2-methylbutanamide
CID 145471862
methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
CID 158726603
2-acetamido-3-pentan-3-ylsulfonylpropanoic acid
CID 107768298
N-(1,4-dihydroxybutan-2-yl)-2-methylbutanamide
CID 59861010

Frequently Asked Questions

What is the IUPAC name of sodium 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate?
The IUPAC name of sodium 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate (CID 59439707) is sodium 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate.
What is the SMILES notation for sodium 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate?
The canonical SMILES for sodium 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate is CCC(C)C(=O)NC(CS(=O)(=O)[O-])C(=O)O.[Na+].
What is the InChIKey of sodium 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate?
The InChIKey is BJFDYLGOFPMUNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15NO6S.Na/c1-3-5(2)7(10)9-6(8(11)12)4-16(13,14)15;/h5-6H,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 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate?
sodium 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate has a molecular weight of 275.26 g/mol, XLogP of -3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate is sourced from PubChem (CID 59439707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).