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

C16H19N5O8S — CID 85471274

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

1-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxycyclopropane-1-carboxylic acid (PubChem CID 85471274) has the molecular formula C16H19N5O8S and a molecular weight of 441.42 g/mol. Its IUPAC name is 1-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxycyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxycyclopropane-1-carboxylic acid
• PubChem CID: 85471274
• Molecular Formula: C16H19N5O8S
• Molecular Weight: 441.42 g/mol
• Exact Mass: 441.10
• IUPAC Name: 1-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxycyclopropane-1-carboxylic acid
• SMILES: CC1(C)[C@H](NC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1OC1(C(=O)O)CC1
• InChI: InChI=1S/C16H19N5O8S/c1-15(2)10(12(25)21(15)29-16(3-4-16)13(26)27)19-11(24)9(20-28-5-8(22)23)7-6-30-14(17)18-7/h6,10H,3-5H2,1-2H3,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-/m1/s1
• InChIKey: LPOUKXDXCRFDKK-ZHLXBYETSA-N
• XLogP: -0.81
• TPSA: 193.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.42
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 1-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxycyclopropane-1-carboxylic acid (CID 85471274) is 1-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxycyclopropane-1-carboxylic acid.

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

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

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

The InChIKey is LPOUKXDXCRFDKK-ZHLXBYETSA-N. The full InChI is InChI=1S/C16H19N5O8S/c1-15(2)10(12(25)21(15)29-16(3-4-16)13(26)27)19-11(24)9(20-28-5-8(22)23)7-6-30-14(17)18-7/h6,10H,3-5H2,1-2H3,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-/m1/s1.

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

1-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxycyclopropane-1-carboxylic acid has a molecular weight of 441.42 g/mol, XLogP of -0.81, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 85471274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).