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

C23H34N4O8S — CID 172952528

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

tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate (PubChem CID 172952528) has the molecular formula C23H34N4O8S and a molecular weight of 526.61 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 172952528
• Molecular Formula: C23H34N4O8S
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.21
• IUPAC Name: tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate
• SMILES: CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)C[C@@H]2C(=O)N[C@@H]2CO)cs1
• InChI: InChI=1S/C23H34N4O8S/c1-21(2,3)33-18(31)23(7,8)35-27-16(15(29)9-12-13(10-28)24-17(12)30)14-11-36-19(25-14)26-20(32)34-22(4,5)6/h11-13,28H,9-10H2,1-8H3,(H,24,30)(H,25,26,32)/b27-16-/t12-,13+/m0/s1
• InChIKey: MENVAOGWGVGETG-KOUMVNNLSA-N
• XLogP: 2.40
• TPSA: 165.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	2.40
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-(hydroxymethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate (CID 172952528) is tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate.

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

The canonical SMILES for tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate is CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)C[C@@H]2C(=O)N[C@@H]2CO)cs1.

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

The InChIKey is MENVAOGWGVGETG-KOUMVNNLSA-N. The full InChI is InChI=1S/C23H34N4O8S/c1-21(2,3)33-18(31)23(7,8)35-27-16(15(29)9-12-13(10-28)24-17(12)30)14-11-36-19(25-14)26-20(32)34-22(4,5)6/h11-13,28H,9-10H2,1-8H3,(H,24,30)(H,25,26,32)/b27-16-/t12-,13+/m0/s1.

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

tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate has a molecular weight of 526.61 g/mol, XLogP of 2.40, 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-(hydroxymethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 172952528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).