methyl 3-[2-(hydroxyamino)-2-oxoethyl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidine-1-carboxylate

C24H26N4O7S — CID 130273576

About methyl 3-[2-(hydroxyamino)-2-oxoethyl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidine-1-carboxylate

methyl 3-[2-(hydroxyamino)-2-oxoethyl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidine-1-carboxylate (PubChem CID 130273576) has the molecular formula C24H26N4O7S and a molecular weight of 514.56 g/mol. Its IUPAC name is methyl 3-[2-(hydroxyamino)-2-oxoethyl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-(hydroxyamino)-2-oxoethyl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidine-1-carboxylate
• PubChem CID: 130273576
• Molecular Formula: C24H26N4O7S
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.15
• IUPAC Name: methyl 3-[2-(hydroxyamino)-2-oxoethyl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidine-1-carboxylate
• SMILES: COC(=O)N1CC(CC(=O)NO)(NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
• InChI: InChI=1S/C24H26N4O7S/c1-16-11-17(20-5-3-4-6-21(20)25-16)13-35-18-7-9-19(10-8-18)36(32,33)27-24(12-22(29)26-31)14-28(15-24)23(30)34-2/h3-11,27,31H,12-15H2,1-2H3,(H,26,29)
• InChIKey: VIKRRDYEWLXHEJ-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(hydroxyamino)-2-oxoethyl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidine-1-carboxylate?

The IUPAC name of methyl 3-[2-(hydroxyamino)-2-oxoethyl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidine-1-carboxylate (CID 130273576) is methyl 3-[2-(hydroxyamino)-2-oxoethyl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidine-1-carboxylate.

What is the SMILES notation for methyl 3-[2-(hydroxyamino)-2-oxoethyl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidine-1-carboxylate?

The canonical SMILES for methyl 3-[2-(hydroxyamino)-2-oxoethyl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidine-1-carboxylate is COC(=O)N1CC(CC(=O)NO)(NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1.

What is the InChIKey of methyl 3-[2-(hydroxyamino)-2-oxoethyl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidine-1-carboxylate?

The InChIKey is VIKRRDYEWLXHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O7S/c1-16-11-17(20-5-3-4-6-21(20)25-16)13-35-18-7-9-19(10-8-18)36(32,33)27-24(12-22(29)26-31)14-28(15-24)23(30)34-2/h3-11,27,31H,12-15H2,1-2H3,(H,26,29).

What are the key properties of methyl 3-[2-(hydroxyamino)-2-oxoethyl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidine-1-carboxylate?

methyl 3-[2-(hydroxyamino)-2-oxoethyl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidine-1-carboxylate has a molecular weight of 514.56 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-(hydroxyamino)-2-oxoethyl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidine-1-carboxylate is sourced from PubChem (CID 130273576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).