2-methyl-2-[(Z)-[2-[[(2R,3S)-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid

C25H36N10O9S — CID 118379735

About 2-methyl-2-[(Z)-[2-[[(2R,3S)-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid

2-methyl-2-[(Z)-[2-[[(2R,3S)-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 118379735) has the molecular formula C25H36N10O9S and a molecular weight of 652.69 g/mol. Its IUPAC name is 2-methyl-2-[(Z)-[2-[[(2R,3S)-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[(Z)-[2-[[(2R,3S)-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid
• PubChem CID: 118379735
• Molecular Formula: C25H36N10O9S
• Molecular Weight: 652.69 g/mol
• Exact Mass: 652.24
• IUPAC Name: 2-methyl-2-[(Z)-[2-[[(2R,3S)-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid
• SMILES: CC(C)(C)OC(=O)NCc1nnnn1C[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/C25H36N10O9S/c1-23(2,3)42-21(40)26-9-14-31-33-34-35(14)10-12-15(17(36)27-12)29-18(37)16(32-44-25(7,8)19(38)39)13-11-45-20(28-13)30-22(41)43-24(4,5)6/h11-12,15H,9-10H2,1-8H3,(H,26,40)(H,27,36)(H,29,37)(H,38,39)(H,28,30,41)/b32-16-/t12-,15+/m1/s1
• InChIKey: XNLMITOSWDEGEX-WYKJFQMVSA-N
• XLogP: 0.77
• TPSA: 250.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.69
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-methyl-2-[(Z)-[2-[[(2R,3S)-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid?

The IUPAC name of 2-methyl-2-[(Z)-[2-[[(2R,3S)-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid (CID 118379735) is 2-methyl-2-[(Z)-[2-[[(2R,3S)-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid.

What is the SMILES notation for 2-methyl-2-[(Z)-[2-[[(2R,3S)-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid?

The canonical SMILES for 2-methyl-2-[(Z)-[2-[[(2R,3S)-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid is CC(C)(C)OC(=O)NCc1nnnn1C[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-methyl-2-[(Z)-[2-[[(2R,3S)-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid?

The InChIKey is XNLMITOSWDEGEX-WYKJFQMVSA-N. The full InChI is InChI=1S/C25H36N10O9S/c1-23(2,3)42-21(40)26-9-14-31-33-34-35(14)10-12-15(17(36)27-12)29-18(37)16(32-44-25(7,8)19(38)39)13-11-45-20(28-13)30-22(41)43-24(4,5)6/h11-12,15H,9-10H2,1-8H3,(H,26,40)(H,27,36)(H,29,37)(H,38,39)(H,28,30,41)/b32-16-/t12-,15+/m1/s1.

What are the key properties of 2-methyl-2-[(Z)-[2-[[(2R,3S)-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid?

2-methyl-2-[(Z)-[2-[[(2R,3S)-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 652.69 g/mol, XLogP of 0.77, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[(Z)-[2-[[(2R,3S)-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 118379735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).