(2S)-3-[4-[1-(3-amino-2-hydroxypropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid

C26H32FN8O11S2+ — CID 129281556

About (2S)-3-[4-[1-(3-amino-2-hydroxypropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid

(2S)-3-[4-[1-(3-amino-2-hydroxypropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 129281556) has the molecular formula C26H32FN8O11S2+ and a molecular weight of 715.72 g/mol. Its IUPAC name is (2S)-3-[4-[1-(3-amino-2-hydroxypropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[1-(3-amino-2-hydroxypropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
• PubChem CID: 129281556
• Molecular Formula: C26H32FN8O11S2+
• Molecular Weight: 715.72 g/mol
• Exact Mass: 715.16
• IUPAC Name: (2S)-3-[4-[1-(3-amino-2-hydroxypropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
• SMILES: C[n+]1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2F)cn1CC(O)CN
• InChI: InChI=1S/C26H31FN8O11S2/c1-26(2)21(23(38)35(26)46-48(41,42)43)31-22(37)20(18-12-47-25(29)30-18)32-45-19(24(39)40)11-44-15-4-5-16(17(27)6-15)13-8-33(3)34(9-13)10-14(36)7-28/h4-6,8-9,12,14,19,21,36H,7,10-11,28H2,1-3H3,(H4-,29,30,31,37,39,40,41,42,43)/p+1/b32-20-/t14?,19-,21+/m0/s1
• InChIKey: GIDSYHUQOOFGDM-QJCMPHCNSA-O
• XLogP: -1.43
• TPSA: 275.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.72
LogP ≤ 5	-1.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[1-(3-amino-2-hydroxypropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The IUPAC name of (2S)-3-[4-[1-(3-amino-2-hydroxypropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid (CID 129281556) is (2S)-3-[4-[1-(3-amino-2-hydroxypropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid.

What is the SMILES notation for (2S)-3-[4-[1-(3-amino-2-hydroxypropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The canonical SMILES for (2S)-3-[4-[1-(3-amino-2-hydroxypropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid is C[n+]1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2F)cn1CC(O)CN.

What is the InChIKey of (2S)-3-[4-[1-(3-amino-2-hydroxypropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The InChIKey is GIDSYHUQOOFGDM-QJCMPHCNSA-O. The full InChI is InChI=1S/C26H31FN8O11S2/c1-26(2)21(23(38)35(26)46-48(41,42)43)31-22(37)20(18-12-47-25(29)30-18)32-45-19(24(39)40)11-44-15-4-5-16(17(27)6-15)13-8-33(3)34(9-13)10-14(36)7-28/h4-6,8-9,12,14,19,21,36H,7,10-11,28H2,1-3H3,(H4-,29,30,31,37,39,40,41,42,43)/p+1/b32-20-/t14?,19-,21+/m0/s1.

What are the key properties of (2S)-3-[4-[1-(3-amino-2-hydroxypropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

(2S)-3-[4-[1-(3-amino-2-hydroxypropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 715.72 g/mol, XLogP of -1.43, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[1-(3-amino-2-hydroxypropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 129281556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).