2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S)-2-oxoazetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid

C17H23N5O7S — CID 87512823

About 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S)-2-oxoazetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid

2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S)-2-oxoazetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid (PubChem CID 87512823) has the molecular formula C17H23N5O7S and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S)-2-oxoazetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S)-2-oxoazetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid
• PubChem CID: 87512823
• Molecular Formula: C17H23N5O7S
• Molecular Weight: 441.47 g/mol
• Exact Mass: 441.13
• IUPAC Name: 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S)-2-oxoazetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid
• SMILES: CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)O)C(=O)N[C@H]2CNC2=O)cs1
• InChI: InChI=1S/C17H23N5O7S/c1-16(2,3)28-15(27)21-14-20-9(7-30-14)10(22-29-17(4,5)13(25)26)12(24)19-8-6-18-11(8)23/h7-8H,6H2,1-5H3,(H,18,23)(H,19,24)(H,25,26)(H,20,21,27)/b22-10-/t8-/m0/s1
• InChIKey: KIMRNJAAZXPZTI-CJTHAYPVSA-N
• XLogP: 0.69
• TPSA: 168.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.47
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S)-2-oxoazetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid?

The IUPAC name of 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S)-2-oxoazetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid (CID 87512823) is 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S)-2-oxoazetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid.

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

The canonical SMILES for 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S)-2-oxoazetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid is CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)O)C(=O)N[C@H]2CNC2=O)cs1.

What is the InChIKey of 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S)-2-oxoazetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid?

The InChIKey is KIMRNJAAZXPZTI-CJTHAYPVSA-N. The full InChI is InChI=1S/C17H23N5O7S/c1-16(2,3)28-15(27)21-14-20-9(7-30-14)10(22-29-17(4,5)13(25)26)12(24)19-8-6-18-11(8)23/h7-8H,6H2,1-5H3,(H,18,23)(H,19,24)(H,25,26)(H,20,21,27)/b22-10-/t8-/m0/s1.

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

2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S)-2-oxoazetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid has a molecular weight of 441.47 g/mol, XLogP of 0.69, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S)-2-oxoazetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 87512823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).