[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl acetate

C19H26N6O5 — CID 155532166

IUPAC[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIInChI=1S/C19H26N6O5/c1-12(2)8-16(18(27)23-29)21-19(28)20-9-15-10-25(24-22-15)17-7-5-4-6-14(17)11-30-13(3)26/h4-7,10,12,16,29H,8-9,11H2,1-3H3,(H,23,27)(H2,20,21,28)/t16-/m0/s1
InChIKeyJJAXHPGTQNKPTQ-INIZCTEOSA-N
MW418.45 g/mol
LogP1.05
Rot. Bonds9

About [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl acetate

[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl acetate (PubChem CID 155532166) has the molecular formula C19H26N6O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl acetate
PubChem CID155532166
Molecular FormulaC19H26N6O5
Molecular Weight418.45 g/mol
Exact Mass418.20
IUPAC Name[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIInChI=1S/C19H26N6O5/c1-12(2)8-16(18(27)23-29)21-19(28)20-9-15-10-25(24-22-15)17-7-5-4-6-14(17)11-30-13(3)26/h4-7,10,12,16,29H,8-9,11H2,1-3H3,(H,23,27)(H2,20,21,28)/t16-/m0/s1
InChIKeyJJAXHPGTQNKPTQ-INIZCTEOSA-N
XLogP1.05
TPSA147.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[1-[(2-aminophenyl)methyl]triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
CID 145961092
(2S)-N-hydroxy-2-[[1-[(2-methoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]-4-methylpentanamide
CID 145961321
(2S)-N-hydroxy-2-[[1-[1-(2-methoxyphenyl)ethyl]triazol-4-yl]methylcarbamoylamino]-4-methylpentanamide
CID 145961499
(2S)-2-[[1-[(2-ethoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
CID 145963210
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-phenylacetate
CID 155519168
(2S)-N-hydroxy-2-[[1-(4-methoxyphenyl)triazol-4-yl]methylcarbamoylamino]-4-methylpentanamide
CID 155524942
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl naphthalene-1-carboxylate
CID 155525687
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl cyclohexanecarboxylate
CID 155530366
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl (E)-3-phenylprop-2-enoate
CID 155534393
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate
CID 155535841
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 4-methoxybenzoate
CID 155540506
(2S)-N-hydroxy-4-methyl-2-[[1-(2-methylphenyl)triazol-4-yl]methylcarbamoylamino]pentanamide
CID 155541075

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl acetate?
The IUPAC name of [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl acetate (CID 155532166) is [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl acetate?
The canonical SMILES for [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl acetate is CC(=O)OCc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1.
What is the InChIKey of [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl acetate?
The InChIKey is JJAXHPGTQNKPTQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N6O5/c1-12(2)8-16(18(27)23-29)21-19(28)20-9-15-10-25(24-22-15)17-7-5-4-6-14(17)11-30-13(3)26/h4-7,10,12,16,29H,8-9,11H2,1-3H3,(H,23,27)(H2,20,21,28)/t16-/m0/s1.
What are the key properties of [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl acetate?
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl acetate has a molecular weight of 418.45 g/mol, XLogP of 1.05, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl acetate is sourced from PubChem (CID 155532166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).