(2S)-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]propanoic acid

C8H14N2O5 — CID 54252173

IUPAC(2S)-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]propanoic acid
SMILESCC(CC(=O)NO)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C8H14N2O5/c1-4(3-6(11)10-15)7(12)9-5(2)8(13)14/h4-5,15H,3H2,1-2H3,(H,9,12)(H,10,11)(H,13,14)/t4?,5-/m0/s1
InChIKeyQXNLLCQYMJOXKI-AKGZTFGVSA-N
MW218.21 g/mol
LogP-0.89
Rot. Bonds5

About (2S)-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]propanoic acid

(2S)-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]propanoic acid (PubChem CID 54252173) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is (2S)-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]propanoic acid
PubChem CID54252173
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Name(2S)-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]propanoic acid
SMILESCC(CC(=O)NO)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C8H14N2O5/c1-4(3-6(11)10-15)7(12)9-5(2)8(13)14/h4-5,15H,3H2,1-2H3,(H,9,12)(H,10,11)(H,13,14)/t4?,5-/m0/s1
InChIKeyQXNLLCQYMJOXKI-AKGZTFGVSA-N
XLogP-0.89
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(dimethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-methylbutanediamide
CID 20680994
2-(2-methylbutanoylamino)propanoic acid
CID 14758658
(2S)-6-amino-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]hexanoic acid
CID 22804605
2-(2,4-dimethylpentanoylamino)propanoic acid
CID 90967232
(2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 103791005
(2R)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-methylbutanediamide
CID 135172784
(2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid
CID 159636938
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
(2R)-2-[(5-amino-2-methylpentanoyl)amino]propanoic acid
CID 103868754
2-(2,3-dihydroxypropanoylamino)propanoic acid
CID 86130746
(2R)-2-(but-1-en-2-ylamino)propanoic acid
CID 145082166
2-(2-methylundecanoylamino)propanoic acid
CID 89211024

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]propanoic acid (CID 54252173) is (2S)-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]propanoic acid is CC(CC(=O)NO)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is QXNLLCQYMJOXKI-AKGZTFGVSA-N. The full InChI is InChI=1S/C8H14N2O5/c1-4(3-6(11)10-15)7(12)9-5(2)8(13)14/h4-5,15H,3H2,1-2H3,(H,9,12)(H,10,11)(H,13,14)/t4?,5-/m0/s1.
What are the key properties of (2S)-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]propanoic acid?
(2S)-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 218.21 g/mol, XLogP of -0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 54252173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).