2-[[2-[[(2R,3S)-2-(acetamidomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetic acid

C13H16N6O9S2 — CID 173396065

About 2-[[2-[[(2R,3S)-2-(acetamidomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetic acid

2-[[2-[[(2R,3S)-2-(acetamidomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetic acid (PubChem CID 173396065) has the molecular formula C13H16N6O9S2 and a molecular weight of 464.44 g/mol. Its IUPAC name is 2-[[2-[[(2R,3S)-2-(acetamidomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(2R,3S)-2-(acetamidomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetic acid
• PubChem CID: 173396065
• Molecular Formula: C13H16N6O9S2
• Molecular Weight: 464.44 g/mol
• Exact Mass: 464.04
• IUPAC Name: 2-[[2-[[(2R,3S)-2-(acetamidomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetic acid
• SMILES: CC(=O)NC[C@@H]1[C@H](NC(=O)C(=NOCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C13H16N6O9S2/c1-5(20)15-2-7-10(12(24)19(7)30(25,26)27)17-11(23)9(18-28-3-8(21)22)6-4-29-13(14)16-6/h4,7,10H,2-3H2,1H3,(H2,14,16)(H,15,20)(H,17,23)(H,21,22)(H,25,26,27)/t7-,10+/m1/s1
• InChIKey: PRHRRDOGUPQKER-XCBNKYQSSA-N
• XLogP: -2.83
• TPSA: 230.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.44
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 2-[[2-[[(2R,3S)-2-(acetamidomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetic acid?

The IUPAC name of 2-[[2-[[(2R,3S)-2-(acetamidomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetic acid (CID 173396065) is 2-[[2-[[(2R,3S)-2-(acetamidomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetic acid.

What is the SMILES notation for 2-[[2-[[(2R,3S)-2-(acetamidomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetic acid?

The canonical SMILES for 2-[[2-[[(2R,3S)-2-(acetamidomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetic acid is CC(=O)NC[C@@H]1[C@H](NC(=O)C(=NOCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O.

What is the InChIKey of 2-[[2-[[(2R,3S)-2-(acetamidomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetic acid?

The InChIKey is PRHRRDOGUPQKER-XCBNKYQSSA-N. The full InChI is InChI=1S/C13H16N6O9S2/c1-5(20)15-2-7-10(12(24)19(7)30(25,26)27)17-11(23)9(18-28-3-8(21)22)6-4-29-13(14)16-6/h4,7,10H,2-3H2,1H3,(H2,14,16)(H,15,20)(H,17,23)(H,21,22)(H,25,26,27)/t7-,10+/m1/s1.

What are the key properties of 2-[[2-[[(2R,3S)-2-(acetamidomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetic acid?

2-[[2-[[(2R,3S)-2-(acetamidomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetic acid has a molecular weight of 464.44 g/mol, XLogP of -2.83, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(2R,3S)-2-(acetamidomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetic acid is sourced from PubChem (CID 173396065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).