(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[[(3R)-piperidin-3-yl]carbamoylamino]phenoxy]propanoic acid

C25H32N8O11S2 — CID 162659710

About (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[[(3R)-piperidin-3-yl]carbamoylamino]phenoxy]propanoic acid

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[[(3R)-piperidin-3-yl]carbamoylamino]phenoxy]propanoic acid (PubChem CID 162659710) has the molecular formula C25H32N8O11S2 and a molecular weight of 684.71 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[[(3R)-piperidin-3-yl]carbamoylamino]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[[(3R)-piperidin-3-yl]carbamoylamino]phenoxy]propanoic acid
• PubChem CID: 162659710
• Molecular Formula: C25H32N8O11S2
• Molecular Weight: 684.71 g/mol
• Exact Mass: 684.16
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[[(3R)-piperidin-3-yl]carbamoylamino]phenoxy]propanoic acid
• SMILES: CC1(C)[C@H](NC(=O)/C(=N\O[C@@H](COc2ccc(NC(=O)N[C@@H]3CCCNC3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C25H32N8O11S2/c1-25(2)19(21(35)33(25)44-46(39,40)41)31-20(34)18(16-12-45-23(26)30-16)32-43-17(22(36)37)11-42-15-7-5-13(6-8-15)28-24(38)29-14-4-3-9-27-10-14/h5-8,12,14,17,19,27H,3-4,9-11H2,1-2H3,(H2,26,30)(H,31,34)(H,36,37)(H2,28,29,38)(H,39,40,41)/b32-18-/t14-,17+,19-/m1/s1
• InChIKey: SDTWTTZXNOZSTH-PRRNWXPFSA-N
• XLogP: -0.31
• TPSA: 273.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.71
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[[(3R)-piperidin-3-yl]carbamoylamino]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[[(3R)-piperidin-3-yl]carbamoylamino]phenoxy]propanoic acid (CID 162659710) is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[[(3R)-piperidin-3-yl]carbamoylamino]phenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[[(3R)-piperidin-3-yl]carbamoylamino]phenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[[(3R)-piperidin-3-yl]carbamoylamino]phenoxy]propanoic acid is CC1(C)[C@H](NC(=O)/C(=N\O[C@@H](COc2ccc(NC(=O)N[C@@H]3CCCNC3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[[(3R)-piperidin-3-yl]carbamoylamino]phenoxy]propanoic acid?

The InChIKey is SDTWTTZXNOZSTH-PRRNWXPFSA-N. The full InChI is InChI=1S/C25H32N8O11S2/c1-25(2)19(21(35)33(25)44-46(39,40)41)31-20(34)18(16-12-45-23(26)30-16)32-43-17(22(36)37)11-42-15-7-5-13(6-8-15)28-24(38)29-14-4-3-9-27-10-14/h5-8,12,14,17,19,27H,3-4,9-11H2,1-2H3,(H2,26,30)(H,31,34)(H,36,37)(H2,28,29,38)(H,39,40,41)/b32-18-/t14-,17+,19-/m1/s1.

What are the key properties of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[[(3R)-piperidin-3-yl]carbamoylamino]phenoxy]propanoic acid?

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[[(3R)-piperidin-3-yl]carbamoylamino]phenoxy]propanoic acid has a molecular weight of 684.71 g/mol, XLogP of -0.31, 13 rotatable bonds, 7 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)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[[(3R)-piperidin-3-yl]carbamoylamino]phenoxy]propanoic acid is sourced from PubChem (CID 162659710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).