2-[(Z)-[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-methylpropanoic acid

C26H41N7O10S — CID 118379974

About 2-[(Z)-[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-methylpropanoic acid

2-[(Z)-[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-methylpropanoic acid (PubChem CID 118379974) has the molecular formula C26H41N7O10S and a molecular weight of 643.72 g/mol. Its IUPAC name is 2-[(Z)-[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-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[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-methylpropanoic acid
• PubChem CID: 118379974
• Molecular Formula: C26H41N7O10S
• Molecular Weight: 643.72 g/mol
• Exact Mass: 643.26
• IUPAC Name: 2-[(Z)-[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-methylpropanoic acid
• 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)O)c1csc(NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C26H41N7O10S/c1-24(2,3)41-22(39)28-10-13(34)9-27-11-14-16(18(35)29-14)31-19(36)17(33-43-26(7,8)20(37)38)15-12-44-21(30-15)32-23(40)42-25(4,5)6/h12-14,16,27,34H,9-11H2,1-8H3,(H,28,39)(H,29,35)(H,31,36)(H,37,38)(H,30,32,40)/b33-17-/t13-,14-,16+/m1/s1
• InChIKey: CBHVDNHOQVFPCY-UTFYUTICSA-N
• XLogP: 0.53
• TPSA: 238.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.72
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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 2-[(Z)-[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-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[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-methylpropanoic acid (CID 118379974) is 2-[(Z)-[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-methylpropanoic acid.

What is the SMILES notation for 2-[(Z)-[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-methylpropanoic acid?

The canonical SMILES for 2-[(Z)-[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-methylpropanoic acid 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)O)c1csc(NC(=O)OC(C)(C)C)n1.

What is the InChIKey of 2-[(Z)-[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-methylpropanoic acid?

The InChIKey is CBHVDNHOQVFPCY-UTFYUTICSA-N. The full InChI is InChI=1S/C26H41N7O10S/c1-24(2,3)41-22(39)28-10-13(34)9-27-11-14-16(18(35)29-14)31-19(36)17(33-43-26(7,8)20(37)38)15-12-44-21(30-15)32-23(40)42-25(4,5)6/h12-14,16,27,34H,9-11H2,1-8H3,(H,28,39)(H,29,35)(H,31,36)(H,37,38)(H,30,32,40)/b33-17-/t13-,14-,16+/m1/s1.

What are the key properties of 2-[(Z)-[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-methylpropanoic acid?

2-[(Z)-[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-methylpropanoic acid has a molecular weight of 643.72 g/mol, XLogP of 0.53, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[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-methylpropanoic acid is sourced from PubChem (CID 118379974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).