tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyacetate

C21H31N5O7S — CID 172950354

About tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyacetate

tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyacetate (PubChem CID 172950354) has the molecular formula C21H31N5O7S and a molecular weight of 497.57 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyacetate
• PubChem CID: 172950354
• Molecular Formula: C21H31N5O7S
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.19
• IUPAC Name: tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyacetate
• SMILES: CC(C)(C)OC(=O)CO/N=C(\C(=O)C[C@@H]1C(=O)N[C@@H]1CN)c1csc(NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C21H31N5O7S/c1-20(2,3)32-15(28)9-31-26-16(14(27)7-11-12(8-22)23-17(11)29)13-10-34-18(24-13)25-19(30)33-21(4,5)6/h10-12H,7-9,22H2,1-6H3,(H,23,29)(H,24,25,30)/b26-16-/t11-,12+/m0/s1
• InChIKey: WMPVJWDIDASNSR-ALRFVURUSA-N
• XLogP: 1.59
• TPSA: 171.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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)-[3-[(2S,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyacetate?

The IUPAC name of tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyacetate (CID 172950354) is tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyacetate.

What is the SMILES notation for tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyacetate?

The canonical SMILES for tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyacetate is CC(C)(C)OC(=O)CO/N=C(\C(=O)C[C@@H]1C(=O)N[C@@H]1CN)c1csc(NC(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyacetate?

The InChIKey is WMPVJWDIDASNSR-ALRFVURUSA-N. The full InChI is InChI=1S/C21H31N5O7S/c1-20(2,3)32-15(28)9-31-26-16(14(27)7-11-12(8-22)23-17(11)29)13-10-34-18(24-13)25-19(30)33-21(4,5)6/h10-12H,7-9,22H2,1-6H3,(H,23,29)(H,24,25,30)/b26-16-/t11-,12+/m0/s1.

What are the key properties of tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyacetate?

tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyacetate has a molecular weight of 497.57 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyacetate is sourced from PubChem (CID 172950354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).