N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-2-ylbuta-1,3-diynyl)benzamide

C20H19N3O3S — CID 59417071

IUPACN-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-2-ylbuta-1,3-diynyl)benzamide
SMILESCC(C)(N)[C@H](NC(=O)c1ccc(C#CC#Cc2cccs2)cc1)C(=O)NO
InChIInChI=1S/C20H19N3O3S/c1-20(2,21)17(19(25)23-26)22-18(24)15-11-9-14(10-12-15)6-3-4-7-16-8-5-13-27-16/h5,8-13,17,26H,21H2,1-2H3,(H,22,24)(H,23,25)/t17-/m1/s1
InChIKeyIFPFQBBGQDOSGR-QGZVFWFLSA-N
MW381.46 g/mol
LogP1.49
Rot. Bonds4

About N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-2-ylbuta-1,3-diynyl)benzamide

N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-2-ylbuta-1,3-diynyl)benzamide (PubChem CID 59417071) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-2-ylbuta-1,3-diynyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-2-ylbuta-1,3-diynyl)benzamide
PubChem CID59417071
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-2-ylbuta-1,3-diynyl)benzamide
SMILESCC(C)(N)[C@H](NC(=O)c1ccc(C#CC#Cc2cccs2)cc1)C(=O)NO
InChIInChI=1S/C20H19N3O3S/c1-20(2,21)17(19(25)23-26)22-18(24)15-11-9-14(10-12-15)6-3-4-7-16-8-5-13-27-16/h5,8-13,17,26H,21H2,1-2H3,(H,22,24)(H,23,25)/t17-/m1/s1
InChIKeyIFPFQBBGQDOSGR-QGZVFWFLSA-N
XLogP1.49
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide
CID 118161217
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(5-sulfamoylthiophen-2-yl)buta-1,3-diynyl]benzamide
CID 59416915
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide;N-[(2S)-1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide
CID 158495577
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5R)-5-hydroxyhexa-1,3-diynyl]benzamide;hydroxylamine;methyl (2S)-3-amino-2-[[4-[(5R)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 161211945
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzamide;methyl (2S)-3-amino-2-[[4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 160762777
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide
CID 71466518
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide
CID 59417202
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzamide
CID 71465574
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-formylazetidin-3-yl)buta-1,3-diynyl]benzamide
CID 86296740
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[5-(aminomethyl)thiophen-2-yl]ethynyl]benzamide
CID 163415499
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[5-(chloromethyl)-5,6-dihydroxyhexa-1,3-diynyl]benzamide;methyl (2S)-3-amino-2-[[4-[5-(chloromethyl)-5,6-dihydroxyhexa-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 159448440
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide
CID 59417008

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-2-ylbuta-1,3-diynyl)benzamide?
The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-2-ylbuta-1,3-diynyl)benzamide (CID 59417071) is N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-2-ylbuta-1,3-diynyl)benzamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-2-ylbuta-1,3-diynyl)benzamide?
The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-2-ylbuta-1,3-diynyl)benzamide is CC(C)(N)[C@H](NC(=O)c1ccc(C#CC#Cc2cccs2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-2-ylbuta-1,3-diynyl)benzamide?
The InChIKey is IFPFQBBGQDOSGR-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-20(2,21)17(19(25)23-26)22-18(24)15-11-9-14(10-12-15)6-3-4-7-16-8-5-13-27-16/h5,8-13,17,26H,21H2,1-2H3,(H,22,24)(H,23,25)/t17-/m1/s1.
What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-2-ylbuta-1,3-diynyl)benzamide?
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-2-ylbuta-1,3-diynyl)benzamide has a molecular weight of 381.46 g/mol, XLogP of 1.49, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-2-ylbuta-1,3-diynyl)benzamide is sourced from PubChem (CID 59417071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).