potassium (2S)-4-hydroxy-2-(2-methylprop-2-enoylamino)-4-oxobutanoate

C8H10KNO5 — CID 122612104

IUPACpotassium (2S)-4-hydroxy-2-(2-methylprop-2-enoylamino)-4-oxobutanoate
SMILESC=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)[O-].[K+]
InChIInChI=1S/C8H11NO5.K/c1-4(2)7(12)9-5(8(13)14)3-6(10)11;/h5H,1,3H2,2H3,(H,9,12)(H,10,11)(H,13,14);/q;+1/p-1/t5-;/m0./s1
InChIKeyAAFZXXUDGPZLCK-JEDNCBNOSA-M
MW239.27 g/mol
LogP-4.72
Rot. Bonds5

About potassium (2S)-4-hydroxy-2-(2-methylprop-2-enoylamino)-4-oxobutanoate

potassium (2S)-4-hydroxy-2-(2-methylprop-2-enoylamino)-4-oxobutanoate (PubChem CID 122612104) has the molecular formula C8H10KNO5 and a molecular weight of 239.27 g/mol. Its IUPAC name is potassium (2S)-4-hydroxy-2-(2-methylprop-2-enoylamino)-4-oxobutanoate.

Molecular Properties

Compound Namepotassium (2S)-4-hydroxy-2-(2-methylprop-2-enoylamino)-4-oxobutanoate
PubChem CID122612104
Molecular FormulaC8H10KNO5
Molecular Weight239.27 g/mol
Exact Mass239.02
IUPAC Namepotassium (2S)-4-hydroxy-2-(2-methylprop-2-enoylamino)-4-oxobutanoate
SMILESC=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)[O-].[K+]
InChIInChI=1S/C8H11NO5.K/c1-4(2)7(12)9-5(8(13)14)3-6(10)11;/h5H,1,3H2,2H3,(H,9,12)(H,10,11)(H,13,14);/q;+1/p-1/t5-;/m0./s1
InChIKeyAAFZXXUDGPZLCK-JEDNCBNOSA-M
XLogP-4.72
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-4.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

calcium bis((2S)-5-hydroxy-2-(2-methylprop-2-enoylamino)-5-oxopentanoate)
CID 122611053
sodium 2-(carbamoylamino)-4-hydroxy-4-oxobutanoate
CID 155673077
(2R)-2-(2-methylprop-2-enoylamino)pentanoic acid
CID 102242630
2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide
CID 167017883
N-(1,2-dihydroxyethyl)-2-methylprop-2-enamide
CID 88801162
2-hydroxy-2-(2-methylprop-2-enoylamino)acetic acid
CID 18937473
calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate
CID 175697415
magnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate)
CID 87992520
potassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate
CID 87553000
bis(2-methylprop-2-enoylamino)methanesulfonate
CID 140789010
2-methylprop-2-enoate
CID 19005746
N-[1-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylprop-2-enamide
CID 88870162

Frequently Asked Questions

What is the IUPAC name of potassium (2S)-4-hydroxy-2-(2-methylprop-2-enoylamino)-4-oxobutanoate?
The IUPAC name of potassium (2S)-4-hydroxy-2-(2-methylprop-2-enoylamino)-4-oxobutanoate (CID 122612104) is potassium (2S)-4-hydroxy-2-(2-methylprop-2-enoylamino)-4-oxobutanoate.
What is the SMILES notation for potassium (2S)-4-hydroxy-2-(2-methylprop-2-enoylamino)-4-oxobutanoate?
The canonical SMILES for potassium (2S)-4-hydroxy-2-(2-methylprop-2-enoylamino)-4-oxobutanoate is C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)[O-].[K+].
What is the InChIKey of potassium (2S)-4-hydroxy-2-(2-methylprop-2-enoylamino)-4-oxobutanoate?
The InChIKey is AAFZXXUDGPZLCK-JEDNCBNOSA-M. The full InChI is InChI=1S/C8H11NO5.K/c1-4(2)7(12)9-5(8(13)14)3-6(10)11;/h5H,1,3H2,2H3,(H,9,12)(H,10,11)(H,13,14);/q;+1/p-1/t5-;/m0./s1.
What are the key properties of potassium (2S)-4-hydroxy-2-(2-methylprop-2-enoylamino)-4-oxobutanoate?
potassium (2S)-4-hydroxy-2-(2-methylprop-2-enoylamino)-4-oxobutanoate has a molecular weight of 239.27 g/mol, XLogP of -4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-4-hydroxy-2-(2-methylprop-2-enoylamino)-4-oxobutanoate is sourced from PubChem (CID 122612104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).