tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(2,2-diethoxyethylamino)-2-oxoethylidene]amino]oxy-2-methylpropanoate

C19H32N4O6S — CID 172934825

About tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(2,2-diethoxyethylamino)-2-oxoethylidene]amino]oxy-2-methylpropanoate

tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(2,2-diethoxyethylamino)-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 172934825) has the molecular formula C19H32N4O6S and a molecular weight of 444.55 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(2,2-diethoxyethylamino)-2-oxoethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(2,2-diethoxyethylamino)-2-oxoethylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 172934825
• Molecular Formula: C19H32N4O6S
• Molecular Weight: 444.55 g/mol
• Exact Mass: 444.20
• IUPAC Name: tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(2,2-diethoxyethylamino)-2-oxoethylidene]amino]oxy-2-methylpropanoate
• SMILES: CCOC(CNC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c1csc(N)n1)OCC
• InChI: InChI=1S/C19H32N4O6S/c1-8-26-13(27-9-2)10-21-15(24)14(12-11-30-17(20)22-12)23-29-19(6,7)16(25)28-18(3,4)5/h11,13H,8-10H2,1-7H3,(H2,20,22)(H,21,24)/b23-14-
• InChIKey: LYHHVZHTJVBFBA-UCQKPKSFSA-N
• XLogP: 2.08
• TPSA: 134.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.55
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(2,2-diethoxyethylamino)-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(2,2-diethoxyethylamino)-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 172934825) is tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(2,2-diethoxyethylamino)-2-oxoethylidene]amino]oxy-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(2,2-diethoxyethylamino)-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(2,2-diethoxyethylamino)-2-oxoethylidene]amino]oxy-2-methylpropanoate is CCOC(CNC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c1csc(N)n1)OCC.

What is the InChIKey of tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(2,2-diethoxyethylamino)-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The InChIKey is LYHHVZHTJVBFBA-UCQKPKSFSA-N. The full InChI is InChI=1S/C19H32N4O6S/c1-8-26-13(27-9-2)10-21-15(24)14(12-11-30-17(20)22-12)23-29-19(6,7)16(25)28-18(3,4)5/h11,13H,8-10H2,1-7H3,(H2,20,22)(H,21,24)/b23-14-.

What are the key properties of tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(2,2-diethoxyethylamino)-2-oxoethylidene]amino]oxy-2-methylpropanoate?

tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(2,2-diethoxyethylamino)-2-oxoethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 444.55 g/mol, XLogP of 2.08, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(2,2-diethoxyethylamino)-2-oxoethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 172934825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).