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

C19H18N2O4 — CID 59697614

IUPACN-[(2S,3R)-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+/m1/s1
InChIKeySFYISUPIFOZKLQ-DYVFJYSZSA-N
MW338.36 g/mol
LogP1.07
Rot. Bonds4

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide (PubChem CID 59697614) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide
PubChem CID59697614
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC NameN-[(2S,3R)-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+/m1/s1
InChIKeySFYISUPIFOZKLQ-DYVFJYSZSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide (CID 59697614) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-[(2S,3R)-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,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide?
The InChIKey is SFYISUPIFOZKLQ-DYVFJYSZSA-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+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide?
N-[(2S,3R)-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,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 59697614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).