2-[(Z)-[2-[[(2R)-2-[[(3R)-3-amino-2-oxopyrrolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C17H23N7O9S2 — CID 144934593

About 2-[(Z)-[2-[[(2R)-2-[[(3R)-3-amino-2-oxopyrrolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[2-[[(2R)-2-[[(3R)-3-amino-2-oxopyrrolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 144934593) has the molecular formula C17H23N7O9S2 and a molecular weight of 533.55 g/mol. Its IUPAC name is 2-[(Z)-[2-[[(2R)-2-[[(3R)-3-amino-2-oxopyrrolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[2-[[(2R)-2-[[(3R)-3-amino-2-oxopyrrolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 144934593
• Molecular Formula: C17H23N7O9S2
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.10
• IUPAC Name: 2-[(Z)-[2-[[(2R)-2-[[(3R)-3-amino-2-oxopyrrolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(O/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)[C@@H]1CN1CC[C@@H](N)C1=O)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C17H23N7O9S2/c1-17(2,15(28)29)33-22-10(8-6-34-16(19)20-8)12(25)21-11-9(24(14(11)27)35(30,31)32)5-23-4-3-7(18)13(23)26/h6-7,9,11H,3-5,18H2,1-2H3,(H2,19,20)(H,21,25)(H,28,29)(H,30,31,32)/b22-10-/t7-,9-,11?/m1/s1
• InChIKey: HDKQZJTZARYMCA-PXUJSGSMSA-N
• XLogP: -2.63
• TPSA: 247.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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)-[2-[[(2R)-2-[[(3R)-3-amino-2-oxopyrrolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[2-[[(2R)-2-[[(3R)-3-amino-2-oxopyrrolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 144934593) is 2-[(Z)-[2-[[(2R)-2-[[(3R)-3-amino-2-oxopyrrolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

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

The canonical SMILES for 2-[(Z)-[2-[[(2R)-2-[[(3R)-3-amino-2-oxopyrrolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(O/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)[C@@H]1CN1CC[C@@H](N)C1=O)c1csc(N)n1)C(=O)O.

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

The InChIKey is HDKQZJTZARYMCA-PXUJSGSMSA-N. The full InChI is InChI=1S/C17H23N7O9S2/c1-17(2,15(28)29)33-22-10(8-6-34-16(19)20-8)12(25)21-11-9(24(14(11)27)35(30,31)32)5-23-4-3-7(18)13(23)26/h6-7,9,11H,3-5,18H2,1-2H3,(H2,19,20)(H,21,25)(H,28,29)(H,30,31,32)/b22-10-/t7-,9-,11?/m1/s1.

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

2-[(Z)-[2-[[(2R)-2-[[(3R)-3-amino-2-oxopyrrolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 533.55 g/mol, XLogP of -2.63, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[2-[[(2R)-2-[[(3R)-3-amino-2-oxopyrrolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 144934593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).