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

C21H28N8O7S — CID 118393684

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

2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 118393684) has the molecular formula C21H28N8O7S and a molecular weight of 536.57 g/mol. Its IUPAC name is 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
• PubChem CID: 118393684
• Molecular Formula: C21H28N8O7S
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.18
• IUPAC Name: 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
• SMILES: Cc1cnn(C[C@@H]2NC(=O)C2NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(NC(=O)OC(C)(C)C)n2)n1
• InChI: InChI=1S/C21H28N8O7S/c1-10-7-22-29(27-10)8-11-13(15(30)23-11)25-16(31)14(28-36-21(5,6)17(32)33)12-9-37-18(24-12)26-19(34)35-20(2,3)4/h7,9,11,13H,8H2,1-6H3,(H,23,30)(H,25,31)(H,32,33)(H,24,26,34)/b28-14-/t11-,13?/m0/s1
• InChIKey: DNJNEPPWEJBGIU-AYSLVSEFSA-N
• XLogP: 0.66
• TPSA: 199.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[[(2S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The IUPAC name of 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid (CID 118393684) is 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]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-[[(2S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The canonical SMILES for 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid is Cc1cnn(C[C@@H]2NC(=O)C2NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(NC(=O)OC(C)(C)C)n2)n1.

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

The InChIKey is DNJNEPPWEJBGIU-AYSLVSEFSA-N. The full InChI is InChI=1S/C21H28N8O7S/c1-10-7-22-29(27-10)8-11-13(15(30)23-11)25-16(31)14(28-36-21(5,6)17(32)33)12-9-37-18(24-12)26-19(34)35-20(2,3)4/h7,9,11,13H,8H2,1-6H3,(H,23,30)(H,25,31)(H,32,33)(H,24,26,34)/b28-14-/t11-,13?/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-[[(2S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 536.57 g/mol, XLogP of 0.66, 9 rotatable bonds, 4 hydrogen bond donors, and 12 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-[[(2S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 118393684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).