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

C21H18N2O4 — CID 11164341

IUPACN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-phenylbuta-1,3-diynyl)benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C21H18N2O4/c1-15(24)19(21(26)23-27)22-20(25)18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,19,24,27H,1H3,(H,22,25)(H,23,26)/t15-,19+/m1/s1
InChIKeyVUYMSCCEGRLBAF-BEFAXECRSA-N
MW362.39 g/mol
LogP1.07
Rot. Bonds4

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-phenylbuta-1,3-diynyl)benzamide (PubChem CID 11164341) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-phenylbuta-1,3-diynyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-phenylbuta-1,3-diynyl)benzamide
PubChem CID11164341
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-phenylbuta-1,3-diynyl)benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C21H18N2O4/c1-15(24)19(21(26)23-27)22-20(25)18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,19,24,27H,1H3,(H,22,25)(H,23,26)/t15-,19+/m1/s1
InChIKeyVUYMSCCEGRLBAF-BEFAXECRSA-N
XLogP1.07
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
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-(4-phenylbuta-1,3-diynyl)benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-phenylbuta-1,3-diynyl)benzamide (CID 11164341) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-phenylbuta-1,3-diynyl)benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-phenylbuta-1,3-diynyl)benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-phenylbuta-1,3-diynyl)benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-phenylbuta-1,3-diynyl)benzamide?
The InChIKey is VUYMSCCEGRLBAF-BEFAXECRSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-15(24)19(21(26)23-27)22-20(25)18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,19,24,27H,1H3,(H,22,25)(H,23,26)/t15-,19+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-phenylbuta-1,3-diynyl)benzamide?
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-phenylbuta-1,3-diynyl)benzamide has a molecular weight of 362.39 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-(4-phenylbuta-1,3-diynyl)benzamide is sourced from PubChem (CID 11164341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).