3-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxyoxetane-3-carboxylic acid

C16H19N5O9S — CID 85471272

About 3-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxyoxetane-3-carboxylic acid

3-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxyoxetane-3-carboxylic acid (PubChem CID 85471272) has the molecular formula C16H19N5O9S and a molecular weight of 457.42 g/mol. Its IUPAC name is 3-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxyoxetane-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxyoxetane-3-carboxylic acid
• PubChem CID: 85471272
• Molecular Formula: C16H19N5O9S
• Molecular Weight: 457.42 g/mol
• Exact Mass: 457.09
• IUPAC Name: 3-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxyoxetane-3-carboxylic acid
• SMILES: CC1(C)[C@H](NC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1OC1(C(=O)O)COC1
• InChI: InChI=1S/C16H19N5O9S/c1-15(2)10(12(25)21(15)30-16(13(26)27)5-28-6-16)19-11(24)9(20-29-3-8(22)23)7-4-31-14(17)18-7/h4,10H,3,5-6H2,1-2H3,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-/m1/s1
• InChIKey: IZQJMVGKLIYNKD-ZHLXBYETSA-N
• XLogP: -1.58
• TPSA: 202.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.42
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 3-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxyoxetane-3-carboxylic acid?

The IUPAC name of 3-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxyoxetane-3-carboxylic acid (CID 85471272) is 3-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxyoxetane-3-carboxylic acid.

What is the SMILES notation for 3-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxyoxetane-3-carboxylic acid?

The canonical SMILES for 3-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxyoxetane-3-carboxylic acid is CC1(C)[C@H](NC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1OC1(C(=O)O)COC1.

What is the InChIKey of 3-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxyoxetane-3-carboxylic acid?

The InChIKey is IZQJMVGKLIYNKD-ZHLXBYETSA-N. The full InChI is InChI=1S/C16H19N5O9S/c1-15(2)10(12(25)21(15)30-16(13(26)27)5-28-6-16)19-11(24)9(20-29-3-8(22)23)7-4-31-14(17)18-7/h4,10H,3,5-6H2,1-2H3,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-/m1/s1.

What are the key properties of 3-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxyoxetane-3-carboxylic acid?

3-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxyoxetane-3-carboxylic acid has a molecular weight of 457.42 g/mol, XLogP of -1.58, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxyoxetane-3-carboxylic acid is sourced from PubChem (CID 85471272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).