tert-butyl 2-[(E)-[2-[[(2R,3S)-2-[[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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

C30H49N7O10S — CID 131743754

About tert-butyl 2-[(E)-[2-[[(2R,3S)-2-[[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-[(E)-[2-[[(2R,3S)-2-[[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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 131743754) has the molecular formula C30H49N7O10S and a molecular weight of 699.83 g/mol. Its IUPAC name is tert-butyl 2-[(E)-[2-[[(2R,3S)-2-[[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-[(E)-[2-[[(2R,3S)-2-[[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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: 131743754
• Molecular Formula: C30H49N7O10S
• Molecular Weight: 699.83 g/mol
• Exact Mass: 699.33
• IUPAC Name: tert-butyl 2-[(E)-[2-[[(2R,3S)-2-[[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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: CC(C)(C)OC(=O)NC[C@H](O)CNC[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/C30H49N7O10S/c1-27(2,3)44-23(41)30(10,11)47-37-20(18-15-48-24(34-18)36-26(43)46-29(7,8)9)22(40)35-19-17(33-21(19)39)14-31-12-16(38)13-32-25(42)45-28(4,5)6/h15-17,19,31,38H,12-14H2,1-11H3,(H,32,42)(H,33,39)(H,35,40)(H,34,36,43)/b37-20+/t16-,17-,19+/m1/s1
• InChIKey: QTMDKNLMUQKSEJ-QROXDFQVSA-N
• XLogP: 1.79
• TPSA: 227.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.83
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-[(E)-[2-[[(2R,3S)-2-[[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-[(E)-[2-[[(2R,3S)-2-[[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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 131743754) is tert-butyl 2-[(E)-[2-[[(2R,3S)-2-[[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-[(E)-[2-[[(2R,3S)-2-[[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-[(E)-[2-[[(2R,3S)-2-[[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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 CC(C)(C)OC(=O)NC[C@H](O)CNC[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-[(E)-[2-[[(2R,3S)-2-[[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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 QTMDKNLMUQKSEJ-QROXDFQVSA-N. The full InChI is InChI=1S/C30H49N7O10S/c1-27(2,3)44-23(41)30(10,11)47-37-20(18-15-48-24(34-18)36-26(43)46-29(7,8)9)22(40)35-19-17(33-21(19)39)14-31-12-16(38)13-32-25(42)45-28(4,5)6/h15-17,19,31,38H,12-14H2,1-11H3,(H,32,42)(H,33,39)(H,35,40)(H,34,36,43)/b37-20+/t16-,17-,19+/m1/s1.

What are the key properties of tert-butyl 2-[(E)-[2-[[(2R,3S)-2-[[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-[(E)-[2-[[(2R,3S)-2-[[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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 699.83 g/mol, XLogP of 1.79, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(E)-[2-[[(2R,3S)-2-[[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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 131743754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).