tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate

C25H39N7O8S — CID 89255936

About tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate

tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 89255936) has the molecular formula C25H39N7O8S and a molecular weight of 597.70 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 89255936
• Molecular Formula: C25H39N7O8S
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.26
• IUPAC Name: tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• SMILES: C[C@H](N)C(=O)NC[C@H]1NC(=O)[C@H]1NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c1csc(NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C25H39N7O8S/c1-12(26)17(33)27-10-13-15(18(34)28-13)30-19(35)16(32-40-25(8,9)20(36)38-23(2,3)4)14-11-41-21(29-14)31-22(37)39-24(5,6)7/h11-13,15H,10,26H2,1-9H3,(H,27,33)(H,28,34)(H,30,35)(H,29,31,37)/b32-16-/t12-,13+,15-/m0/s1
• InChIKey: WFKMLMASBLDLQS-GMBBAPEISA-N
• XLogP: 0.78
• TPSA: 212.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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)-[2-[[(2R,3S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 89255936) is tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

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

The canonical SMILES for tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate is C[C@H](N)C(=O)NC[C@H]1NC(=O)[C@H]1NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c1csc(NC(=O)OC(C)(C)C)n1.

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

The InChIKey is WFKMLMASBLDLQS-GMBBAPEISA-N. The full InChI is InChI=1S/C25H39N7O8S/c1-12(26)17(33)27-10-13-15(18(34)28-13)30-19(35)16(32-40-25(8,9)20(36)38-23(2,3)4)14-11-41-21(29-14)31-22(37)39-24(5,6)7/h11-13,15H,10,26H2,1-9H3,(H,27,33)(H,28,34)(H,30,35)(H,29,31,37)/b32-16-/t12-,13+,15-/m0/s1.

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

tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 597.70 g/mol, XLogP of 0.78, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 89255936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).