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

C18H24N6O5 — CID 155568082

IUPACmethyl 2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIInChI=1S/C18H24N6O5/c1-11(2)8-14(16(25)22-28)20-18(27)19-9-12-10-24(23-21-12)15-7-5-4-6-13(15)17(26)29-3/h4-7,10-11,14,28H,8-9H2,1-3H3,(H,22,25)(H2,19,20,27)/t14-/m0/s1
InChIKeyWVKZNJMKOABADA-AWEZNQCLSA-N
MW404.43 g/mol
LogP0.77
Rot. Bonds8

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

methyl 2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]benzoate (PubChem CID 155568082) has the molecular formula C18H24N6O5 and a molecular weight of 404.43 g/mol. Its IUPAC name is methyl 2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]benzoate
PubChem CID155568082
Molecular FormulaC18H24N6O5
Molecular Weight404.43 g/mol
Exact Mass404.18
IUPAC Namemethyl 2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIInChI=1S/C18H24N6O5/c1-11(2)8-14(16(25)22-28)20-18(27)19-9-12-10-24(23-21-12)15-7-5-4-6-13(15)17(26)29-3/h4-7,10-11,14,28H,8-9H2,1-3H3,(H,22,25)(H2,19,20,27)/t14-/m0/s1
InChIKeyWVKZNJMKOABADA-AWEZNQCLSA-N
XLogP0.77
TPSA147.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 50.77
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'}

Analyze methyl 2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]benzoate?
The IUPAC name of methyl 2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]benzoate (CID 155568082) is methyl 2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]benzoate is COC(=O)c1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1.
What is the InChIKey of methyl 2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]benzoate?
The InChIKey is WVKZNJMKOABADA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N6O5/c1-11(2)8-14(16(25)22-28)20-18(27)19-9-12-10-24(23-21-12)15-7-5-4-6-13(15)17(26)29-3/h4-7,10-11,14,28H,8-9H2,1-3H3,(H,22,25)(H2,19,20,27)/t14-/m0/s1.
What are the key properties of methyl 2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]benzoate?
methyl 2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]benzoate has a molecular weight of 404.43 g/mol, XLogP of 0.77, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]benzoate is sourced from PubChem (CID 155568082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).