(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid

C27H34N7O9S2+ — CID 172918191

About (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid (PubChem CID 172918191) has the molecular formula C27H34N7O9S2+ and a molecular weight of 664.74 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid
• PubChem CID: 172918191
• Molecular Formula: C27H34N7O9S2+
• Molecular Weight: 664.74 g/mol
• Exact Mass: 664.19
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid
• SMILES: C[n+]1ccc2cc(OC[C@H](O/N=C(\C(=O)CC3CN(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)ccc2c1NC1CNC1
• InChI: InChI=1S/C27H33N7O9S2/c1-27(2)16(12-34(27)43-45(38,39)40)9-21(35)23(20-14-44-26(28)31-20)32-42-22(25(36)37)13-41-18-4-5-19-15(8-18)6-7-33(3)24(19)30-17-10-29-11-17/h4-8,14,16-17,22,29H,9-13H2,1-3H3,(H4,28,31,36,37,38,39,40)/p+1/b32-23-/t16?,22-/m0/s1
• InChIKey: XTAHPUPOTYYUEW-OOEQFIFOSA-O
• XLogP: 0.74
• TPSA: 218.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.74
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-(2,2-dimethyl-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid (CID 172918191) is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid?

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid is C[n+]1ccc2cc(OC[C@H](O/N=C(\C(=O)CC3CN(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)ccc2c1NC1CNC1.

What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid?

The InChIKey is XTAHPUPOTYYUEW-OOEQFIFOSA-O. The full InChI is InChI=1S/C27H33N7O9S2/c1-27(2)16(12-34(27)43-45(38,39)40)9-21(35)23(20-14-44-26(28)31-20)32-42-22(25(36)37)13-41-18-4-5-19-15(8-18)6-7-33(3)24(19)30-17-10-29-11-17/h4-8,14,16-17,22,29H,9-13H2,1-3H3,(H4,28,31,36,37,38,39,40)/p+1/b32-23-/t16?,22-/m0/s1.

What are the key properties of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid?

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid has a molecular weight of 664.74 g/mol, XLogP of 0.74, 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)-3-(2,2-dimethyl-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid is sourced from PubChem (CID 172918191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).