2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(propan-2-ylamino)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-2-methylpropanoic acid

C16H24N6O8S2 — CID 167171382

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(propan-2-ylamino)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(propan-2-ylamino)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 167171382) has the molecular formula C16H24N6O8S2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(propan-2-ylamino)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(propan-2-ylamino)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 167171382
• Molecular Formula: C16H24N6O8S2
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.11
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(propan-2-ylamino)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)NC[C@@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C16H24N6O8S2/c1-7(2)18-5-9-11(13(24)22(9)32(27,28)29)20-12(23)10(8-6-31-15(17)19-8)21-30-16(3,4)14(25)26/h6-7,9,11,18H,5H2,1-4H3,(H2,17,19)(H,20,23)(H,25,26)(H,27,28,29)/b21-10-/t9-,11+/m1/s1
• InChIKey: QQAQWXAZCKUOIB-YRVFCUHKSA-N
• XLogP: -1.19
• TPSA: 213.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	-1.19
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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(propan-2-ylamino)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(propan-2-ylamino)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-2-methylpropanoic acid (CID 167171382) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(propan-2-ylamino)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(propan-2-ylamino)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(propan-2-ylamino)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-2-methylpropanoic acid is CC(C)NC[C@@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(propan-2-ylamino)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is QQAQWXAZCKUOIB-YRVFCUHKSA-N. The full InChI is InChI=1S/C16H24N6O8S2/c1-7(2)18-5-9-11(13(24)22(9)32(27,28)29)20-12(23)10(8-6-31-15(17)19-8)21-30-16(3,4)14(25)26/h6-7,9,11,18H,5H2,1-4H3,(H2,17,19)(H,20,23)(H,25,26)(H,27,28,29)/b21-10-/t9-,11+/m1/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(propan-2-ylamino)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-2-methylpropanoic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(propan-2-ylamino)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 492.54 g/mol, XLogP of -1.19, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(propan-2-ylamino)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 167171382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).