2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[1-(2,2-dimethylpropanoyloxy)-2-methoxy-2-oxoethoxy]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C21H29N5O10S — CID 88704738

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[1-(2,2-dimethylpropanoyloxy)-2-methoxy-2-oxoethoxy]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[1-(2,2-dimethylpropanoyloxy)-2-methoxy-2-oxoethoxy]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 88704738) has the molecular formula C21H29N5O10S and a molecular weight of 543.56 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[1-(2,2-dimethylpropanoyloxy)-2-methoxy-2-oxoethoxy]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[1-(2,2-dimethylpropanoyloxy)-2-methoxy-2-oxoethoxy]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 88704738
• Molecular Formula: C21H29N5O10S
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.16
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[1-(2,2-dimethylpropanoyloxy)-2-methoxy-2-oxoethoxy]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: COC(=O)C(OC(=O)C(C)(C)C)ON1C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)[C@@H]1C
• InChI: InChI=1S/C21H29N5O10S/c1-9-11(14(28)26(9)35-16(15(29)33-7)34-18(32)20(2,3)4)24-13(27)12(10-8-37-19(22)23-10)25-36-21(5,6)17(30)31/h8-9,11,16H,1-7H3,(H2,22,23)(H,24,27)(H,30,31)/b25-12-/t9-,11-,16?/m0/s1
• InChIKey: FYFKSNSYQNXGJC-NMGYOILNSA-N
• XLogP: 0.04
• TPSA: 209.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[1-(2,2-dimethylpropanoyloxy)-2-methoxy-2-oxoethoxy]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[1-(2,2-dimethylpropanoyloxy)-2-methoxy-2-oxoethoxy]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 88704738) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[1-(2,2-dimethylpropanoyloxy)-2-methoxy-2-oxoethoxy]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[1-(2,2-dimethylpropanoyloxy)-2-methoxy-2-oxoethoxy]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[1-(2,2-dimethylpropanoyloxy)-2-methoxy-2-oxoethoxy]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is COC(=O)C(OC(=O)C(C)(C)C)ON1C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)[C@@H]1C.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[1-(2,2-dimethylpropanoyloxy)-2-methoxy-2-oxoethoxy]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is FYFKSNSYQNXGJC-NMGYOILNSA-N. The full InChI is InChI=1S/C21H29N5O10S/c1-9-11(14(28)26(9)35-16(15(29)33-7)34-18(32)20(2,3)4)24-13(27)12(10-8-37-19(22)23-10)25-36-21(5,6)17(30)31/h8-9,11,16H,1-7H3,(H2,22,23)(H,24,27)(H,30,31)/b25-12-/t9-,11-,16?/m0/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[1-(2,2-dimethylpropanoyloxy)-2-methoxy-2-oxoethoxy]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[1-(2,2-dimethylpropanoyloxy)-2-methoxy-2-oxoethoxy]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 543.56 g/mol, XLogP of 0.04, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[1-(2,2-dimethylpropanoyloxy)-2-methoxy-2-oxoethoxy]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 88704738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).