(2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[4-[1-[3-[[(2S)-2,3-dihydroxypropyl]amino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid

C30H40N7O12S2+ — CID 172949356

About (2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[4-[1-[3-[[(2S)-2,3-dihydroxypropyl]amino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid

(2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[4-[1-[3-[[(2S)-2,3-dihydroxypropyl]amino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid (PubChem CID 172949356) has the molecular formula C30H40N7O12S2+ and a molecular weight of 754.82 g/mol. Its IUPAC name is (2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[4-[1-[3-[[(2S)-2,3-dihydroxypropyl]amino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[4-[1-[3-[[(2S)-2,3-dihydroxypropyl]amino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid
• PubChem CID: 172949356
• Molecular Formula: C30H40N7O12S2+
• Molecular Weight: 754.82 g/mol
• Exact Mass: 754.22
• IUPAC Name: (2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[4-[1-[3-[[(2S)-2,3-dihydroxypropyl]amino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid
• SMILES: C[n+]1cc(-c2ccc(OC[C@H](O/N=C(/C(=O)CC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)cn1CCCNC[C@H](O)CO
• InChI: InChI=1S/C30H39N7O12S2/c1-30(2)22(27(41)37(30)49-51(44,45)46)11-24(40)26(23-17-50-29(31)33-23)34-48-25(28(42)43)16-47-21-7-5-18(6-8-21)19-13-35(3)36(14-19)10-4-9-32-12-20(39)15-38/h5-8,13-14,17,20,22,25,32,38-39H,4,9-12,15-16H2,1-3H3,(H3-,31,33,42,43,44,45,46)/p+1/b34-26+/t20-,22?,25-/m0/s1
• InChIKey: LIQVTHSUNNDODA-JFZHVVFMSA-O
• XLogP: -0.47
• TPSA: 269.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.82
LogP ≤ 5	-0.47
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-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[4-[1-[3-[[(2S)-2,3-dihydroxypropyl]amino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[4-[1-[3-[[(2S)-2,3-dihydroxypropyl]amino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid (CID 172949356) is (2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[4-[1-[3-[[(2S)-2,3-dihydroxypropyl]amino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid.

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

The canonical SMILES for (2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[4-[1-[3-[[(2S)-2,3-dihydroxypropyl]amino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid is C[n+]1cc(-c2ccc(OC[C@H](O/N=C(/C(=O)CC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)cn1CCCNC[C@H](O)CO.

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

The InChIKey is LIQVTHSUNNDODA-JFZHVVFMSA-O. The full InChI is InChI=1S/C30H39N7O12S2/c1-30(2)22(27(41)37(30)49-51(44,45)46)11-24(40)26(23-17-50-29(31)33-23)34-48-25(28(42)43)16-47-21-7-5-18(6-8-21)19-13-35(3)36(14-19)10-4-9-32-12-20(39)15-38/h5-8,13-14,17,20,22,25,32,38-39H,4,9-12,15-16H2,1-3H3,(H3-,31,33,42,43,44,45,46)/p+1/b34-26+/t20-,22?,25-/m0/s1.

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

(2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[4-[1-[3-[[(2S)-2,3-dihydroxypropyl]amino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid has a molecular weight of 754.82 g/mol, XLogP of -0.47, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[4-[1-[3-[[(2S)-2,3-dihydroxypropyl]amino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid is sourced from PubChem (CID 172949356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).