N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[5-(hydroxyiminomethyl)thiophen-2-yl]benzamide

C16H17N3O5S — CID 173007462

IUPACN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[5-(hydroxyiminomethyl)thiophen-2-yl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(C=NO)s2)cc1)C(=O)NO
InChIInChI=1S/C16H17N3O5S/c1-9(20)14(16(22)19-24)18-15(21)11-4-2-10(3-5-11)13-7-6-12(25-13)8-17-23/h2-9,14,20,23-24H,1H3,(H,18,21)(H,19,22)/t9-,14+/m1/s1
InChIKeyJPLDRAAHJJXLEH-OTYXRUKQSA-N
MW363.40 g/mol
LogP1.21
Rot. Bonds6

About N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[5-(hydroxyiminomethyl)thiophen-2-yl]benzamide

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[5-(hydroxyiminomethyl)thiophen-2-yl]benzamide (PubChem CID 173007462) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[5-(hydroxyiminomethyl)thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[5-(hydroxyiminomethyl)thiophen-2-yl]benzamide
PubChem CID173007462
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[5-(hydroxyiminomethyl)thiophen-2-yl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(C=NO)s2)cc1)C(=O)NO
InChIInChI=1S/C16H17N3O5S/c1-9(20)14(16(22)19-24)18-15(21)11-4-2-10(3-5-11)13-7-6-12(25-13)8-17-23/h2-9,14,20,23-24H,1H3,(H,18,21)(H,19,22)/t9-,14+/m1/s1
InChIKeyJPLDRAAHJJXLEH-OTYXRUKQSA-N
XLogP1.21
TPSA131.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide
CID 59417442
4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199911
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-nitrophenyl)benzamide
CID 59698158
4-[4-(2-aminoethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698253
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzamide
CID 89219792
4-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199796
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide
CID 87199823
4-[(1E,3E)-4-(furan-3-yl)buta-1,3-dienyl]-N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 139401652
4-[3-(2-aminoethylamino)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87310366
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[3-(pentanoylamino)phenyl]benzamide
CID 88873855
N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[5-(hydroxymethyl)thiophen-2-yl]ethynyl]benzamide
CID 155407311
4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 59829953

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[5-(hydroxyiminomethyl)thiophen-2-yl]benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[5-(hydroxyiminomethyl)thiophen-2-yl]benzamide (CID 173007462) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[5-(hydroxyiminomethyl)thiophen-2-yl]benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[5-(hydroxyiminomethyl)thiophen-2-yl]benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[5-(hydroxyiminomethyl)thiophen-2-yl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(C=NO)s2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[5-(hydroxyiminomethyl)thiophen-2-yl]benzamide?
The InChIKey is JPLDRAAHJJXLEH-OTYXRUKQSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-9(20)14(16(22)19-24)18-15(21)11-4-2-10(3-5-11)13-7-6-12(25-13)8-17-23/h2-9,14,20,23-24H,1H3,(H,18,21)(H,19,22)/t9-,14+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[5-(hydroxyiminomethyl)thiophen-2-yl]benzamide?
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[5-(hydroxyiminomethyl)thiophen-2-yl]benzamide has a molecular weight of 363.40 g/mol, XLogP of 1.21, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[5-(hydroxyiminomethyl)thiophen-2-yl]benzamide is sourced from PubChem (CID 173007462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).