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

C19H18N2O4 — CID 73356459

IUPACN-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide
SMILESC[C@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C19H18N2O4/c1-13(22)17(19(24)21-25)20-18(23)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-13,17,22,25H,1H3,(H,20,23)(H,21,24)/t13-,17-/m0/s1
InChIKeySFYISUPIFOZKLQ-GUYCJALGSA-N
MW338.36 g/mol
LogP1.07
Rot. Bonds4

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

N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide (PubChem CID 73356459) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide
PubChem CID73356459
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC NameN-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide
SMILESC[C@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C19H18N2O4/c1-13(22)17(19(24)21-25)20-18(23)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-13,17,22,25H,1H3,(H,20,23)(H,21,24)/t13-,17-/m0/s1
InChIKeySFYISUPIFOZKLQ-GUYCJALGSA-N
XLogP1.07
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.07
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
[(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
(2S,4S)-N,4-dihydroxy-1-[4-[2-(4-pentylphenyl)ethynyl]benzoyl]pyrrolidine-2-carboxamide
CID 155545190
4-methyl-N-[2-[(4-methylbenzoyl)amino]oxyethyl]benzamide
CID 5194037

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide (CID 73356459) is N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide is C[C@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide?
The InChIKey is SFYISUPIFOZKLQ-GUYCJALGSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-13(22)17(19(24)21-25)20-18(23)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-13,17,22,25H,1H3,(H,20,23)(H,21,24)/t13-,17-/m0/s1.
What are the key properties of N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide?
N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide has a molecular weight of 338.36 g/mol, XLogP of 1.07, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 73356459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).