N-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide

C16H15F2N3O3 — CID 87085407

IUPACN-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide
SMILESC#CC#Cc1ccc(C(=O)N[C@H](C(=O)NO)C(C)(N)C(F)F)cc1
InChIInChI=1S/C16H15F2N3O3/c1-3-4-5-10-6-8-11(9-7-10)13(22)20-12(14(23)21-24)16(2,19)15(17)18/h1,6-9,12,15,24H,19H2,2H3,(H,20,22)(H,21,23)/t12-,16?/m1/s1
InChIKeyKYRYSXZBSZXOCE-ZGTOLYCTSA-N
MW335.31 g/mol
LogP0.26
Rot. Bonds5

About N-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide

N-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide (PubChem CID 87085407) has the molecular formula C16H15F2N3O3 and a molecular weight of 335.31 g/mol. Its IUPAC name is N-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide
PubChem CID87085407
Molecular FormulaC16H15F2N3O3
Molecular Weight335.31 g/mol
Exact Mass335.11
IUPAC NameN-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide
SMILESC#CC#Cc1ccc(C(=O)N[C@H](C(=O)NO)C(C)(N)C(F)F)cc1
InChIInChI=1S/C16H15F2N3O3/c1-3-4-5-10-6-8-11(9-7-10)13(22)20-12(14(23)21-24)16(2,19)15(17)18/h1,6-9,12,15,24H,19H2,2H3,(H,20,22)(H,21,23)/t12-,16?/m1/s1
InChIKeyKYRYSXZBSZXOCE-ZGTOLYCTSA-N
XLogP0.26
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 50.26
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'}

Analyze N-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-methylhexa-3,5-dien-1-ynyl)benzamide
CID 123176699
N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[4-(4-hydroxyphenyl)buta-1,3-diynyl]benzamide
CID 87084841
4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid
CID 87085086
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide
CID 118161217
N-[3-amino-3-(difluoromethyl)-1-(hydroxyamino)-1-oxopentan-2-yl]-4-[4-[4-(carbamoylamino)phenyl]buta-1,3-diynyl]benzamide
CID 87074763
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-thiophen-2-ylbuta-1,3-diynyl)benzamide
CID 59417071
4-[4-(4-acetamidophenyl)buta-1,3-diynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide
CID 87085029
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)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(hydroxymethyl)phenyl]ethynyl]benzamide
CID 130347602
4-[4-(4-chlorophenyl)buta-1,3-diynyl]-N-[4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide
CID 56928997

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide?
The IUPAC name of N-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide (CID 87085407) is N-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide.
What is the SMILES notation for N-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide?
The canonical SMILES for N-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide is C#CC#Cc1ccc(C(=O)N[C@H](C(=O)NO)C(C)(N)C(F)F)cc1.
What is the InChIKey of N-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide?
The InChIKey is KYRYSXZBSZXOCE-ZGTOLYCTSA-N. The full InChI is InChI=1S/C16H15F2N3O3/c1-3-4-5-10-6-8-11(9-7-10)13(22)20-12(14(23)21-24)16(2,19)15(17)18/h1,6-9,12,15,24H,19H2,2H3,(H,20,22)(H,21,23)/t12-,16?/m1/s1.
What are the key properties of N-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide?
N-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide has a molecular weight of 335.31 g/mol, XLogP of 0.26, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide is sourced from PubChem (CID 87085407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).