(2R)-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-[2-(cyclobutylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid

C27H33N6O10S2+ — CID 172951878

About (2R)-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-[2-(cyclobutylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid

(2R)-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-[2-(cyclobutylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid (PubChem CID 172951878) has the molecular formula C27H33N6O10S2+ and a molecular weight of 665.73 g/mol. Its IUPAC name is (2R)-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-[2-(cyclobutylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-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-[2-(cyclobutylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid
• PubChem CID: 172951878
• Molecular Formula: C27H33N6O10S2+
• Molecular Weight: 665.73 g/mol
• Exact Mass: 665.17
• IUPAC Name: (2R)-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-[2-(cyclobutylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid
• SMILES: Cn1c2ccc(OC[C@@H](O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2c[n+]1CC1CCC1
• InChI: InChI=1S/C27H32N6O10S2/c1-27(2)18(24(35)33(27)43-45(38,39)40)10-21(34)23(19-14-44-26(28)29-19)30-42-22(25(36)37)13-41-17-7-8-20-16(9-17)12-32(31(20)3)11-15-5-4-6-15/h7-9,12,14-15,18,22H,4-6,10-11,13H2,1-3H3,(H3-,28,29,36,37,38,39,40)/p+1/b30-23-/t18-,22-/m1/s1
• InChIKey: QEWFLSPDLFVLPH-GEHULYSNSA-O
• XLogP: 1.49
• TPSA: 216.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.73
LogP ≤ 5	1.49
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 (2R)-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-[2-(cyclobutylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid?

The IUPAC name of (2R)-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-[2-(cyclobutylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid (CID 172951878) is (2R)-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-[2-(cyclobutylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid.

What is the SMILES notation for (2R)-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-[2-(cyclobutylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid?

The canonical SMILES for (2R)-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-[2-(cyclobutylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid is Cn1c2ccc(OC[C@@H](O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2c[n+]1CC1CCC1.

What is the InChIKey of (2R)-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-[2-(cyclobutylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid?

The InChIKey is QEWFLSPDLFVLPH-GEHULYSNSA-O. The full InChI is InChI=1S/C27H32N6O10S2/c1-27(2)18(24(35)33(27)43-45(38,39)40)10-21(34)23(19-14-44-26(28)29-19)30-42-22(25(36)37)13-41-17-7-8-20-16(9-17)12-32(31(20)3)11-15-5-4-6-15/h7-9,12,14-15,18,22H,4-6,10-11,13H2,1-3H3,(H3-,28,29,36,37,38,39,40)/p+1/b30-23-/t18-,22-/m1/s1.

What are the key properties of (2R)-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-[2-(cyclobutylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid?

(2R)-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-[2-(cyclobutylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid has a molecular weight of 665.73 g/mol, XLogP of 1.49, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-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-[2-(cyclobutylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid is sourced from PubChem (CID 172951878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).