(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[1-[3-(azetidin-3-ylmethylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid;2,2,2-trifluoroacetic acid

C33H42F3N8O12S2+ — CID 172972449

About (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[1-[3-(azetidin-3-ylmethylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[1-[3-(azetidin-3-ylmethylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 172972449) has the molecular formula C33H42F3N8O12S2+ and a molecular weight of 863.87 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[1-[3-(azetidin-3-ylmethylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[1-[3-(azetidin-3-ylmethylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 172972449
• Molecular Formula: C33H42F3N8O12S2+
• Molecular Weight: 863.87 g/mol
• Exact Mass: 863.23
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[1-[3-(azetidin-3-ylmethylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: C[n+]1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)cn1CCCNCC1CNC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H40N8O10S2.C2HF3O2/c1-31(2)23(28(41)39(31)49-51(44,45)46)11-25(40)27(24-18-50-30(32)35-24)36-48-26(29(42)43)17-47-22-7-5-20(6-8-22)21-15-37(3)38(16-21)10-4-9-33-12-19-13-34-14-19;3-2(4,5)1(6)7/h5-8,15-16,18-19,23,26,33-34H,4,9-14,17H2,1-3H3,(H3-,32,35,42,43,44,45,46);(H,6,7)/p+1/b36-27-;/t23-,26+;/m1./s1
• InChIKey: KCQPQWZIZWNRKY-SLCVUHOXSA-O
• XLogP: 1.03
• TPSA: 278.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.87
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[1-[3-(azetidin-3-ylmethylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[1-[3-(azetidin-3-ylmethylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid;2,2,2-trifluoroacetic acid (CID 172972449) is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[1-[3-(azetidin-3-ylmethylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[1-[3-(azetidin-3-ylmethylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[1-[3-(azetidin-3-ylmethylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid;2,2,2-trifluoroacetic acid is C[n+]1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)cn1CCCNCC1CNC1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[1-[3-(azetidin-3-ylmethylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is KCQPQWZIZWNRKY-SLCVUHOXSA-O. The full InChI is InChI=1S/C31H40N8O10S2.C2HF3O2/c1-31(2)23(28(41)39(31)49-51(44,45)46)11-25(40)27(24-18-50-30(32)35-24)36-48-26(29(42)43)17-47-22-7-5-20(6-8-22)21-15-37(3)38(16-21)10-4-9-33-12-19-13-34-14-19;3-2(4,5)1(6)7/h5-8,15-16,18-19,23,26,33-34H,4,9-14,17H2,1-3H3,(H3-,32,35,42,43,44,45,46);(H,6,7)/p+1/b36-27-;/t23-,26+;/m1./s1.

What are the key properties of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[1-[3-(azetidin-3-ylmethylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid;2,2,2-trifluoroacetic acid?

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[1-[3-(azetidin-3-ylmethylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 863.87 g/mol, XLogP of 1.03, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[1-[3-(azetidin-3-ylmethylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172972449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).