(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-(1,2,4-trimethylpyrazol-2-ium-5-yl)phenoxy]propanoic acid

C26H31N6O10S2+ — CID 172937543

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-(1,2,4-trimethylpyrazol-2-ium-5-yl)phenoxy]propanoic 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-(1,2,4-trimethylpyrazol-2-ium-5-yl)phenoxy]propanoic acid (PubChem CID 172937543) has the molecular formula C26H31N6O10S2+ and a molecular weight of 651.70 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-(1,2,4-trimethylpyrazol-2-ium-5-yl)phenoxy]propanoic 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-(1,2,4-trimethylpyrazol-2-ium-5-yl)phenoxy]propanoic acid
• PubChem CID: 172937543
• Molecular Formula: C26H31N6O10S2+
• Molecular Weight: 651.70 g/mol
• Exact Mass: 651.15
• 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-(1,2,4-trimethylpyrazol-2-ium-5-yl)phenoxy]propanoic acid
• SMILES: Cc1c[n+](C)n(C)c1-c1ccc(OC[C@H](O/N=C(\C(=O)C[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)cc1
• InChI: InChI=1S/C26H30N6O10S2/c1-14-11-30(4)31(5)22(14)15-6-8-16(9-7-15)40-12-20(24(35)36)41-29-21(18-13-43-25(27)28-18)19(33)10-17-23(34)32(26(17,2)3)42-44(37,38)39/h6-9,11,13,17,20H,10,12H2,1-5H3,(H3-,27,28,35,36,37,38,39)/p+1/b29-21-/t17-,20+/m1/s1
• InChIKey: IXZPKROXJMWHDU-SPGODILOSA-O
• XLogP: 1.05
• TPSA: 216.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.70
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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'}, {'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)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-(1,2,4-trimethylpyrazol-2-ium-5-yl)phenoxy]propanoic 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-(1,2,4-trimethylpyrazol-2-ium-5-yl)phenoxy]propanoic acid (CID 172937543) 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-(1,2,4-trimethylpyrazol-2-ium-5-yl)phenoxy]propanoic 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-(1,2,4-trimethylpyrazol-2-ium-5-yl)phenoxy]propanoic 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-(1,2,4-trimethylpyrazol-2-ium-5-yl)phenoxy]propanoic acid is Cc1c[n+](C)n(C)c1-c1ccc(OC[C@H](O/N=C(\C(=O)C[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)cc1.

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-(1,2,4-trimethylpyrazol-2-ium-5-yl)phenoxy]propanoic acid?

The InChIKey is IXZPKROXJMWHDU-SPGODILOSA-O. The full InChI is InChI=1S/C26H30N6O10S2/c1-14-11-30(4)31(5)22(14)15-6-8-16(9-7-15)40-12-20(24(35)36)41-29-21(18-13-43-25(27)28-18)19(33)10-17-23(34)32(26(17,2)3)42-44(37,38)39/h6-9,11,13,17,20H,10,12H2,1-5H3,(H3-,27,28,35,36,37,38,39)/p+1/b29-21-/t17-,20+/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-(1,2,4-trimethylpyrazol-2-ium-5-yl)phenoxy]propanoic 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-(1,2,4-trimethylpyrazol-2-ium-5-yl)phenoxy]propanoic acid has a molecular weight of 651.70 g/mol, XLogP of 1.05, 13 rotatable bonds, 3 hydrogen bond donors, and 13 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-(1,2,4-trimethylpyrazol-2-ium-5-yl)phenoxy]propanoic acid is sourced from PubChem (CID 172937543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).