N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide

C18H16N2O4 — CID 71580163

IUPACN-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide
SMILESO=C(N[C@@H](CO)C(=O)NO)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C18H16N2O4/c21-12-16(18(23)20-24)19-17(22)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11,16,21,24H,12H2,(H,19,22)(H,20,23)/t16-/m0/s1
InChIKeyGFKJCYLGQALKSG-INIZCTEOSA-N
MW324.34 g/mol
LogP0.68
Rot. Bonds4

About N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide

N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide (PubChem CID 71580163) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide
PubChem CID71580163
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC NameN-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide
SMILESO=C(N[C@@H](CO)C(=O)NO)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C18H16N2O4/c21-12-16(18(23)20-24)19-17(22)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11,16,21,24H,12H2,(H,19,22)(H,20,23)/t16-/m0/s1
InChIKeyGFKJCYLGQALKSG-INIZCTEOSA-N
XLogP0.68
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.68
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Achn-975
CID 71466517
Chir-090
CID 11546620
N-((1S,2R)-2-Hydroxy-1-((hydroxyamino)carbonyl)propyl)-4-(4-phenyl-1,3-butadiyn-1-yl)benzamide
CID 11164341
4-[4-(4-Aminophenyl)buta-1,3-Diyn-1-Yl]-N-[(2s,3r)-3-Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]benzamide
CID 49837878
N-hydroxy-4-{[(2-hydroxyethyl)(phenylacetyl)amino]methyl}benzamide
CID 91810840
[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 24800537
[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 24800540
N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59697940
N-[(2s)-3-Amino-1-(Hydroxyamino)-1-Oxopropan-2-Yl]-4-(4-Phenylbuta-1,3-Diyn-1-Yl)benzamide
CID 59697354
4'-Bromo-N-[(2s,3r)-3-Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]biphenyl-4-Carboxamide
CID 59697583
N-[(2s,3r)-3-Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]-4-(Phenylethynyl)benzamide
CID 59697614
N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide
CID 73356459

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide (CID 71580163) is N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide is O=C(N[C@@H](CO)C(=O)NO)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide?
The InChIKey is GFKJCYLGQALKSG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-12-16(18(23)20-24)19-17(22)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11,16,21,24H,12H2,(H,19,22)(H,20,23)/t16-/m0/s1.
What are the key properties of N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide?
N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide has a molecular weight of 324.34 g/mol, XLogP of 0.68, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 71580163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).