N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide

C18H20N4O3 — CID 59417208

IUPACN-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide
SMILESC[C@@H](N)[C@H](NC(=O)c1ccc(C#CC#CC2CNC2)cc1)C(=O)NO
InChIInChI=1S/C18H20N4O3/c1-12(19)16(18(24)22-25)21-17(23)15-8-6-13(7-9-15)4-2-3-5-14-10-20-11-14/h6-9,12,14,16,20,25H,10-11,19H2,1H3,(H,21,23)(H,22,24)/t12-,16+/m1/s1
InChIKeyNEEKRPKHXDAYMZ-WBMJQRKESA-N
MW340.38 g/mol
LogP-0.79
Rot. Bonds4

About N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide

N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide (PubChem CID 59417208) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide
PubChem CID59417208
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC NameN-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide
SMILESC[C@@H](N)[C@H](NC(=O)c1ccc(C#CC#CC2CNC2)cc1)C(=O)NO
InChIInChI=1S/C18H20N4O3/c1-12(19)16(18(24)22-25)21-17(23)15-8-6-13(7-9-15)4-2-3-5-14-10-20-11-14/h6-9,12,14,16,20,25H,10-11,19H2,1H3,(H,21,23)(H,22,24)/t12-,16+/m1/s1
InChIKeyNEEKRPKHXDAYMZ-WBMJQRKESA-N
XLogP-0.79
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
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-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(1-formylazetidin-3-yl)buta-1,3-diynyl]benzamide
CID 86296743
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 25165077
4-(4-cyclopropylbuta-1,3-diynyl)-N-[(2S,3R)-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 171510109
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[(2-fluoroethylamino)methyl]phenyl]buta-1,3-diynyl]benzamide
CID 59417405
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 59417401
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[(2-fluoroethylamino)methyl]phenyl]ethynyl]benzamide
CID 59417004
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-[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-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide
CID 59417356
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide
CID 86297527
N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417115

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide?
The IUPAC name of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide (CID 59417208) is N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide.
What is the SMILES notation for N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide?
The canonical SMILES for N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide is C[C@@H](N)[C@H](NC(=O)c1ccc(C#CC#CC2CNC2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide?
The InChIKey is NEEKRPKHXDAYMZ-WBMJQRKESA-N. The full InChI is InChI=1S/C18H20N4O3/c1-12(19)16(18(24)22-25)21-17(23)15-8-6-13(7-9-15)4-2-3-5-14-10-20-11-14/h6-9,12,14,16,20,25H,10-11,19H2,1H3,(H,21,23)(H,22,24)/t12-,16+/m1/s1.
What are the key properties of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide?
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide has a molecular weight of 340.38 g/mol, XLogP of -0.79, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide is sourced from PubChem (CID 59417208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).