1-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid

C13H16N6O8S2 — CID 167171337

About 1-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid

1-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (PubChem CID 167171337) has the molecular formula C13H16N6O8S2 and a molecular weight of 448.44 g/mol. Its IUPAC name is 1-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
• PubChem CID: 167171337
• Molecular Formula: C13H16N6O8S2
• Molecular Weight: 448.44 g/mol
• Exact Mass: 448.05
• IUPAC Name: 1-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
• SMILES: NC[C@@H]1[C@H](NC(=O)/C(=N\OC2(C(=O)O)CC2)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C13H16N6O8S2/c14-3-6-8(10(21)19(6)29(24,25)26)17-9(20)7(5-4-28-12(15)16-5)18-27-13(1-2-13)11(22)23/h4,6,8H,1-3,14H2,(H2,15,16)(H,17,20)(H,22,23)(H,24,25,26)/b18-7-/t6-,8+/m1/s1
• InChIKey: ORSICGDIZSVXGJ-RGWHBOHISA-N
• XLogP: -2.48
• TPSA: 227.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.44
LogP ≤ 5	-2.48
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 1-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The IUPAC name of 1-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (CID 167171337) is 1-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is NC[C@@H]1[C@H](NC(=O)/C(=N\OC2(C(=O)O)CC2)c2csc(N)n2)C(=O)N1S(=O)(=O)O.

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

The InChIKey is ORSICGDIZSVXGJ-RGWHBOHISA-N. The full InChI is InChI=1S/C13H16N6O8S2/c14-3-6-8(10(21)19(6)29(24,25)26)17-9(20)7(5-4-28-12(15)16-5)18-27-13(1-2-13)11(22)23/h4,6,8H,1-3,14H2,(H2,15,16)(H,17,20)(H,22,23)(H,24,25,26)/b18-7-/t6-,8+/m1/s1.

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

1-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid has a molecular weight of 448.44 g/mol, XLogP of -2.48, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 167171337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).