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

C₂₂H₃₄N₆O₇S — CID 156631570

About Tert-butyl 3-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-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 3-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-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 156631570) has the molecular formula C₂₂H₃₄N₆O₇S and a molecular weight of 526.62 g/mol. Its IUPAC name is tert-butyl 3-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-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 3-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-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: 156631570
• Molecular Formula: C₂₂H₃₄N₆O₇S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.22
• IUPAC Name: tert-butyl 3-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• SMILES: CC(CO/N=C(\C(=O)N[C@@H]1C(=O)N[C@@H]1CN)c1csc(NC(=O)OC(C)(C)C)n1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H34N6O7S/c1-11(18(31)34-21(2,3)4)9-33-28-15(17(30)26-14-12(8-23)24-16(14)29)13-10-36-19(25-13)27-20(32)35-22(5,6)7/h10-12,14H,8-9,23H2,1-7H3,(H,24,29)(H,26,30)(H,25,27,32)/b28-15-/t11?,12-,14+/m1/s1
• InChIKey: GASCJNYSMOGAOB-NGQHRDMPSA-N
• XLogP: 1.13
• TPSA: 183.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 3-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-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 3-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 156631570) is tert-butyl 3-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-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 3-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-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 3-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate is CC(CO/N=C(\C(=O)N[C@@H]1C(=O)N[C@@H]1CN)c1csc(NC(=O)OC(C)(C)C)n1)C(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl 3-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-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 GASCJNYSMOGAOB-NGQHRDMPSA-N. The full InChI is InChI=1S/C22H34N6O7S/c1-11(18(31)34-21(2,3)4)9-33-28-15(17(30)26-14-12(8-23)24-16(14)29)13-10-36-19(25-13)27-20(32)35-22(5,6)7/h10-12,14H,8-9,23H2,1-7H3,(H,24,29)(H,26,30)(H,25,27,32)/b28-15-/t11?,12-,14+/m1/s1.

What are the key properties of Tert-butyl 3-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-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 3-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-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 526.62 g/mol, XLogP of 1.13, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-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 156631570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156631570 — identifiers, structure, computed properties (public domain)

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