N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide

C20H20N2O5 — CID 59697903

IUPACN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide
SMILESCOc1cccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)c1
InChIInChI=1S/C20H20N2O5/c1-13(23)18(20(25)22-26)21-19(24)16-10-8-14(9-11-16)6-7-15-4-3-5-17(12-15)27-2/h3-5,8-13,18,23,26H,1-2H3,(H,21,24)(H,22,25)/t13-,18+/m1/s1
InChIKeyGFDNBDFJUBKLFO-ACJLOTCBSA-N
MW368.39 g/mol
LogP1.08
Rot. Bonds5

About N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide (PubChem CID 59697903) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide
PubChem CID59697903
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide
SMILESCOc1cccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)c1
InChIInChI=1S/C20H20N2O5/c1-13(23)18(20(25)22-26)21-19(24)16-10-8-14(9-11-16)6-7-15-4-3-5-17(12-15)27-2/h3-5,8-13,18,23,26H,1-2H3,(H,21,24)(H,22,25)/t13-,18+/m1/s1
InChIKeyGFDNBDFJUBKLFO-ACJLOTCBSA-N
XLogP1.08
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.08
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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[3-(propanoylamino)phenyl]ethynyl]benzamide
CID 59697264
4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene
CID 171510052
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-pyrazin-2-ylethynyl)benzamide
CID 59697748
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide;methane
CID 158980278
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]ethynyl]benzamide
CID 59697901
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 59417401
4-[2-[4-(anilinomethyl)phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 161308225
4-[2-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 159026636
N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[5-(hydroxymethyl)thiophen-2-yl]ethynyl]benzamide
CID 155407311
N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide
CID 90870980
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-3-phenoxybenzamide;methane
CID 157186209
4-[2-[4-[(2,2-difluoroethylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 162545741

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide (CID 59697903) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide is COc1cccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)c1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide?
The InChIKey is GFDNBDFJUBKLFO-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-13(23)18(20(25)22-26)21-19(24)16-10-8-14(9-11-16)6-7-15-4-3-5-17(12-15)27-2/h3-5,8-13,18,23,26H,1-2H3,(H,21,24)(H,22,25)/t13-,18+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide?
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide has a molecular weight of 368.39 g/mol, XLogP of 1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide is sourced from PubChem (CID 59697903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).