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

C18H20F2N4O8S — CID 172951741

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

1-[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3,3-difluorocyclobutane-1-carboxylic acid (PubChem CID 172951741) has the molecular formula C18H20F2N4O8S and a molecular weight of 490.44 g/mol. Its IUPAC name is 1-[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3,3-difluorocyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3,3-difluorocyclobutane-1-carboxylic acid
• PubChem CID: 172951741
• Molecular Formula: C18H20F2N4O8S
• Molecular Weight: 490.44 g/mol
• Exact Mass: 490.10
• IUPAC Name: 1-[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3,3-difluorocyclobutane-1-carboxylic acid
• SMILES: CC1(C)[C@H](CC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1OC1(C(=O)O)CC(F)(F)C1
• InChI: InChI=1S/C18H20F2N4O8S/c1-16(2)8(13(28)24(16)32-17(14(29)30)6-18(19,20)7-17)3-10(25)12(23-31-4-11(26)27)9-5-33-15(21)22-9/h5,8H,3-4,6-7H2,1-2H3,(H2,21,22)(H,26,27)(H,29,30)/b23-12-/t8-/m1/s1
• InChIKey: MHJZWIFKFUCMBD-NDFCPASDSA-N
• XLogP: 0.91
• TPSA: 181.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.44
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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 1-[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3,3-difluorocyclobutane-1-carboxylic acid?

The IUPAC name of 1-[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3,3-difluorocyclobutane-1-carboxylic acid (CID 172951741) is 1-[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3,3-difluorocyclobutane-1-carboxylic acid.

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

The canonical SMILES for 1-[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3,3-difluorocyclobutane-1-carboxylic acid is CC1(C)[C@H](CC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1OC1(C(=O)O)CC(F)(F)C1.

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

The InChIKey is MHJZWIFKFUCMBD-NDFCPASDSA-N. The full InChI is InChI=1S/C18H20F2N4O8S/c1-16(2)8(13(28)24(16)32-17(14(29)30)6-18(19,20)7-17)3-10(25)12(23-31-4-11(26)27)9-5-33-15(21)22-9/h5,8H,3-4,6-7H2,1-2H3,(H2,21,22)(H,26,27)(H,29,30)/b23-12-/t8-/m1/s1.

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

1-[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3,3-difluorocyclobutane-1-carboxylic acid has a molecular weight of 490.44 g/mol, XLogP of 0.91, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3,3-difluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 172951741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).