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

C28H44N6O11S2 — CID 172945055

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

tert-butyl 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2S,3S)-2-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoate (PubChem CID 172945055) has the molecular formula C28H44N6O11S2 and a molecular weight of 704.82 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2S,3S)-2-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2S,3S)-2-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoate
• PubChem CID: 172945055
• Molecular Formula: C28H44N6O11S2
• Molecular Weight: 704.82 g/mol
• Exact Mass: 704.25
• IUPAC Name: tert-butyl 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2S,3S)-2-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoate
• 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]2CNS(=O)(=O)NC(=O)OC(C)(C)C)cs1
• InChI: InChI=1S/C28H44N6O11S2/c1-25(2,3)42-21(37)28(10,11)45-33-19(17-14-46-22(31-17)32-23(38)43-26(4,5)6)18(35)12-15-16(30-20(15)36)13-29-47(40,41)34-24(39)44-27(7,8)9/h14-16,29H,12-13H2,1-11H3,(H,30,36)(H,34,39)(H,31,32,38)/b33-19-/t15-,16+/m0/s1
• InChIKey: LYXYAKWPLQDYEO-NOOCCRRGSA-N
• XLogP: 2.76
• TPSA: 229.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.82
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2S,3S)-2-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoate?

The IUPAC name of tert-butyl 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2S,3S)-2-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoate (CID 172945055) is tert-butyl 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2S,3S)-2-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoate.

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

The canonical SMILES for tert-butyl 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2S,3S)-2-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoate 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]2CNS(=O)(=O)NC(=O)OC(C)(C)C)cs1.

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

The InChIKey is LYXYAKWPLQDYEO-NOOCCRRGSA-N. The full InChI is InChI=1S/C28H44N6O11S2/c1-25(2,3)42-21(37)28(10,11)45-33-19(17-14-46-22(31-17)32-23(38)43-26(4,5)6)18(35)12-15-16(30-20(15)36)13-29-47(40,41)34-24(39)44-27(7,8)9/h14-16,29H,12-13H2,1-11H3,(H,30,36)(H,34,39)(H,31,32,38)/b33-19-/t15-,16+/m0/s1.

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

tert-butyl 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2S,3S)-2-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoate has a molecular weight of 704.82 g/mol, XLogP of 2.76, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2S,3S)-2-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoate is sourced from PubChem (CID 172945055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).