2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid

C29H34ClN6O10S2+ — CID 172962584

About 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid

2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid (PubChem CID 172962584) has the molecular formula C29H34ClN6O10S2+ and a molecular weight of 726.21 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid
• PubChem CID: 172962584
• Molecular Formula: C29H34ClN6O10S2+
• Molecular Weight: 726.21 g/mol
• Exact Mass: 725.15
• IUPAC Name: 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid
• SMILES: C[n+]1cc(-c2ccc(OCC(O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3nc(N)sc3Cl)C(=O)O)cc2)ccc1CCCN
• InChI: InChI=1S/C29H33ClN6O10S2/c1-29(2)20(26(38)36(29)46-48(41,42)43)13-21(37)23(24-25(30)47-28(32)33-24)34-45-22(27(39)40)15-44-19-10-7-16(8-11-19)17-6-9-18(5-4-12-31)35(3)14-17/h6-11,14,20,22H,4-5,12-13,15,31H2,1-3H3,(H3-,32,33,39,40,41,42,43)/p+1/b34-23+/t20-,22?/m1/s1
• InChIKey: AIOCTOFEUXLWLU-WFKRYZQRSA-O
• XLogP: 1.95
• TPSA: 237.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.21
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
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 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid (CID 172962584) is 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid is C[n+]1cc(-c2ccc(OCC(O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3nc(N)sc3Cl)C(=O)O)cc2)ccc1CCCN.

What is the InChIKey of 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid?

The InChIKey is AIOCTOFEUXLWLU-WFKRYZQRSA-O. The full InChI is InChI=1S/C29H33ClN6O10S2/c1-29(2)20(26(38)36(29)46-48(41,42)43)13-21(37)23(24-25(30)47-28(32)33-24)34-45-22(27(39)40)15-44-19-10-7-16(8-11-19)17-6-9-18(5-4-12-31)35(3)14-17/h6-11,14,20,22H,4-5,12-13,15,31H2,1-3H3,(H3-,32,33,39,40,41,42,43)/p+1/b34-23+/t20-,22?/m1/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid?

2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid has a molecular weight of 726.21 g/mol, XLogP of 1.95, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid is sourced from PubChem (CID 172962584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).