4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide

C16H20N2O5 — CID 59323933

IUPAC4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC#CCOc1ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)O)cc1
InChIInChI=1S/C16H20N2O5/c1-4-5-10-23-12-8-6-11(7-9-12)14(19)17-13(15(20)18-22)16(2,3)21/h6-9,13,21-22H,10H2,1-3H3,(H,17,19)(H,18,20)/t13-/m1/s1
InChIKeyAGDBLZAPVPFGSE-CYBMUJFWSA-N
MW320.35 g/mol
LogP0.46
Rot. Bonds6

About 4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide

4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 59323933) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID59323933
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC#CCOc1ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)O)cc1
InChIInChI=1S/C16H20N2O5/c1-4-5-10-23-12-8-6-11(7-9-12)14(19)17-13(15(20)18-22)16(2,3)21/h6-9,13,21-22H,10H2,1-3H3,(H,17,19)(H,18,20)/t13-/m1/s1
InChIKeyAGDBLZAPVPFGSE-CYBMUJFWSA-N
XLogP0.46
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 89072027
4-but-2-ynoxy-N-[(2S,3R)-3-(cyclopropylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59324043
4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide
CID 50990949
N-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide
CID 87344530
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-ynoxy]benzamide
CID 91384661
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,1-dihydroxybut-2-ynoxy)benzamide
CID 91509135
4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 118161145
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide
CID 59417202
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-pyrimidin-5-ylbenzamide
CID 89047931
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-methoxybut-2-enoxy]benzamide
CID 89072047
2-(4-but-2-ynoxyphenyl)sulfanyl-N-hydroxy-2-phenylacetamide
CID 10268288
3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methylbutanamide
CID 87612234

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 59323933) is 4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide is CC#CCOc1ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)O)cc1.
What is the InChIKey of 4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is AGDBLZAPVPFGSE-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-4-5-10-23-12-8-6-11(7-9-12)14(19)17-13(15(20)18-22)16(2,3)21/h6-9,13,21-22H,10H2,1-3H3,(H,17,19)(H,18,20)/t13-/m1/s1.
What are the key properties of 4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?
4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 320.35 g/mol, XLogP of 0.46, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 59323933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).