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

C17H17N3O6 — CID 59698158

IUPACN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-nitrophenyl)benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C(=O)NO
InChIInChI=1S/C17H17N3O6/c1-10(21)15(17(23)19-24)18-16(22)13-4-2-11(3-5-13)12-6-8-14(9-7-12)20(25)26/h2-10,15,21,24H,1H3,(H,18,22)(H,19,23)/t10-,15+/m1/s1
InChIKeyIORIZOYYTXICRF-BMIGLBTASA-N
MW359.34 g/mol
LogP1.25
Rot. Bonds6

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-nitrophenyl)benzamide (PubChem CID 59698158) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-nitrophenyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-nitrophenyl)benzamide
PubChem CID59698158
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-nitrophenyl)benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C(=O)NO
InChIInChI=1S/C17H17N3O6/c1-10(21)15(17(23)19-24)18-16(22)13-4-2-11(3-5-13)12-6-8-14(9-7-12)20(25)26/h2-10,15,21,24H,1H3,(H,18,22)(H,19,23)/t10-,15+/m1/s1
InChIKeyIORIZOYYTXICRF-BMIGLBTASA-N
XLogP1.25
TPSA141.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 36690277
4-[4-(2-aminoethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698253
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide
CID 59417442
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
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-[4-[(pentylamino)methyl]phenyl]benzamide
CID 87199823
4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 59829953
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[3-(pentanoylamino)phenyl]benzamide
CID 88873855
N-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide
CID 103751033
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzamide
CID 89219792
4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide
CID 786413

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-nitrophenyl)benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-nitrophenyl)benzamide (CID 59698158) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-nitrophenyl)benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-nitrophenyl)benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-nitrophenyl)benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-nitrophenyl)benzamide?
The InChIKey is IORIZOYYTXICRF-BMIGLBTASA-N. The full InChI is InChI=1S/C17H17N3O6/c1-10(21)15(17(23)19-24)18-16(22)13-4-2-11(3-5-13)12-6-8-14(9-7-12)20(25)26/h2-10,15,21,24H,1H3,(H,18,22)(H,19,23)/t10-,15+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-nitrophenyl)benzamide?
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-nitrophenyl)benzamide has a molecular weight of 359.34 g/mol, XLogP of 1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 6 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-nitrophenyl)benzamide is sourced from PubChem (CID 59698158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).