(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[4-[1-(azetidin-3-ylmethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid

C27H33N8O10S2+ — CID 135383836

About (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[4-[1-(azetidin-3-ylmethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[4-[1-(azetidin-3-ylmethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid (PubChem CID 135383836) has the molecular formula C27H33N8O10S2+ and a molecular weight of 693.74 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[4-[1-(azetidin-3-ylmethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[4-[1-(azetidin-3-ylmethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid
• PubChem CID: 135383836
• Molecular Formula: C27H33N8O10S2+
• Molecular Weight: 693.74 g/mol
• Exact Mass: 693.18
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[4-[1-(azetidin-3-ylmethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid
• SMILES: C[n+]1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)NC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)cn1CC1CNC1
• InChI: InChI=1S/C27H32N8O10S2/c1-27(2)22(24(37)35(27)45-47(40,41)42)31-23(36)21(19-14-46-26(28)30-19)32-44-20(25(38)39)13-43-18-6-4-16(5-7-18)17-11-33(3)34(12-17)10-15-8-29-9-15/h4-7,11-12,14-15,20,22,29H,8-10,13H2,1-3H3,(H4-,28,30,31,36,38,39,40,41,42)/p+1/b32-21-/t20-,22?/m0/s1
• InChIKey: NYSNLWPZYSDPSB-WPFZDYGMSA-O
• XLogP: -0.67
• TPSA: 240.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.74
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[4-[1-(azetidin-3-ylmethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[4-[1-(azetidin-3-ylmethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid (CID 135383836) is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[4-[1-(azetidin-3-ylmethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid.

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

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[4-[1-(azetidin-3-ylmethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid is C[n+]1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)NC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)cn1CC1CNC1.

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

The InChIKey is NYSNLWPZYSDPSB-WPFZDYGMSA-O. The full InChI is InChI=1S/C27H32N8O10S2/c1-27(2)22(24(37)35(27)45-47(40,41)42)31-23(36)21(19-14-46-26(28)30-19)32-44-20(25(38)39)13-43-18-6-4-16(5-7-18)17-11-33(3)34(12-17)10-15-8-29-9-15/h4-7,11-12,14-15,20,22,29H,8-10,13H2,1-3H3,(H4-,28,30,31,36,38,39,40,41,42)/p+1/b32-21-/t20-,22?/m0/s1.

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

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[4-[1-(azetidin-3-ylmethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid has a molecular weight of 693.74 g/mol, XLogP of -0.67, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[4-[1-(azetidin-3-ylmethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid is sourced from PubChem (CID 135383836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).