N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide

C21H20ClN3O3 — CID 59417356

IUPACN-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide
SMILESC[C@@H](N)[C@H](NC(=O)c1ccc(/C=C/C#Cc2ccc(Cl)cc2)cc1)C(=O)NO
InChIInChI=1S/C21H20ClN3O3/c1-14(23)19(21(27)25-28)24-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h2,4,6-14,19,28H,23H2,1H3,(H,24,26)(H,25,27)/b4-2+/t14-,19+/m1/s1
InChIKeyYVMDNOZJIQZRAW-UKDOJXAYSA-N
MW397.86 g/mol
LogP2.36
Rot. Bonds5

About N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide

N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide (PubChem CID 59417356) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide
PubChem CID59417356
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC NameN-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide
SMILESC[C@@H](N)[C@H](NC(=O)c1ccc(/C=C/C#Cc2ccc(Cl)cc2)cc1)C(=O)NO
InChIInChI=1S/C21H20ClN3O3/c1-14(23)19(21(27)25-28)24-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h2,4,6-14,19,28H,23H2,1H3,(H,24,26)(H,25,27)/b4-2+/t14-,19+/m1/s1
InChIKeyYVMDNOZJIQZRAW-UKDOJXAYSA-N
XLogP2.36
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.36
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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide
CID 59417244
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 25165077
4-[(E)-4-[4-(2-cyclopropylethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 159367410
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59416924
4-[(E)-4-(2-fluorophenyl)but-1-en-3-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59417583
N-[(2S)-1-(hydroxyamino)-3-methoxy-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 90957013
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide
CID 59417208
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[(2-fluoroethylamino)methyl]phenyl]ethynyl]benzamide
CID 59417004
N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417115
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(1-formylazetidin-3-yl)buta-1,3-diynyl]benzamide
CID 86296743
N-[(3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide;methyl (3R)-3-azido-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate
CID 161091578
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide
CID 89048229

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide?
The IUPAC name of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide (CID 59417356) is N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide.
What is the SMILES notation for N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide?
The canonical SMILES for N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide is C[C@@H](N)[C@H](NC(=O)c1ccc(/C=C/C#Cc2ccc(Cl)cc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide?
The InChIKey is YVMDNOZJIQZRAW-UKDOJXAYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-14(23)19(21(27)25-28)24-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h2,4,6-14,19,28H,23H2,1H3,(H,24,26)(H,25,27)/b4-2+/t14-,19+/m1/s1.
What are the key properties of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide?
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide has a molecular weight of 397.86 g/mol, XLogP of 2.36, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide is sourced from PubChem (CID 59417356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).