tert-butyl 2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoate

C23H32N8O7S — CID 118380045

About tert-butyl 2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoate

tert-butyl 2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoate (PubChem CID 118380045) has the molecular formula C23H32N8O7S and a molecular weight of 564.63 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoate
• PubChem CID: 118380045
• Molecular Formula: C23H32N8O7S
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.21
• IUPAC Name: tert-butyl 2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoate
• SMILES: CC(O/N=C(\C(=O)N[C@@H]1C(=O)N[C@@H]1Cn1cncn1)c1csc(NC(=O)OC(C)(C)C)n1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H32N8O7S/c1-12(19(34)36-22(2,3)4)38-30-16(14-9-39-20(27-14)29-21(35)37-23(5,6)7)18(33)28-15-13(26-17(15)32)8-31-11-24-10-25-31/h9-13,15H,8H2,1-7H3,(H,26,32)(H,28,33)(H,27,29,35)/b30-16-/t12?,13-,15+/m1/s1
• InChIKey: BAPGOWZMTCCTNY-IKPUYVPZSA-N
• XLogP: 1.22
• TPSA: 188.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoate?

The IUPAC name of tert-butyl 2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoate (CID 118380045) is tert-butyl 2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoate.

What is the SMILES notation for tert-butyl 2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoate?

The canonical SMILES for tert-butyl 2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoate is CC(O/N=C(\C(=O)N[C@@H]1C(=O)N[C@@H]1Cn1cncn1)c1csc(NC(=O)OC(C)(C)C)n1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoate?

The InChIKey is BAPGOWZMTCCTNY-IKPUYVPZSA-N. The full InChI is InChI=1S/C23H32N8O7S/c1-12(19(34)36-22(2,3)4)38-30-16(14-9-39-20(27-14)29-21(35)37-23(5,6)7)18(33)28-15-13(26-17(15)32)8-31-11-24-10-25-31/h9-13,15H,8H2,1-7H3,(H,26,32)(H,28,33)(H,27,29,35)/b30-16-/t12?,13-,15+/m1/s1.

What are the key properties of tert-butyl 2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoate?

tert-butyl 2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoate has a molecular weight of 564.63 g/mol, XLogP of 1.22, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S,4R)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoate is sourced from PubChem (CID 118380045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).