2-[[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-3-oxobutan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid

C18H25N7O9S2 — CID 123825651

About 2-[[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-3-oxobutan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid

2-[[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-3-oxobutan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (PubChem CID 123825651) has the molecular formula C18H25N7O9S2 and a molecular weight of 547.57 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-3-oxobutan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-3-oxobutan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 123825651
• Molecular Formula: C18H25N7O9S2
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.12
• IUPAC Name: 2-[[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-3-oxobutan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• SMILES: CC(=O)C(C)(C)ON=C(C(=O)NC1C(=O)N(S(=O)(=O)O)C1CN1CC(CN)OC1=O)c1csc(N)n1
• InChI: InChI=1S/C18H25N7O9S2/c1-8(26)18(2,3)34-23-12(10-7-35-16(20)21-10)14(27)22-13-11(25(15(13)28)36(30,31)32)6-24-5-9(4-19)33-17(24)29/h7,9,11,13H,4-6,19H2,1-3H3,(H2,20,21)(H,22,27)(H,30,31,32)
• InChIKey: LSXODGCGBSMLRZ-UHFFFAOYSA-N
• XLogP: -1.91
• TPSA: 236.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-3-oxobutan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of 2-[[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-3-oxobutan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (CID 123825651) is 2-[[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-3-oxobutan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for 2-[[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-3-oxobutan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for 2-[[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-3-oxobutan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is CC(=O)C(C)(C)ON=C(C(=O)NC1C(=O)N(S(=O)(=O)O)C1CN1CC(CN)OC1=O)c1csc(N)n1.

What is the InChIKey of 2-[[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-3-oxobutan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The InChIKey is LSXODGCGBSMLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O9S2/c1-8(26)18(2,3)34-23-12(10-7-35-16(20)21-10)14(27)22-13-11(25(15(13)28)36(30,31)32)6-24-5-9(4-19)33-17(24)29/h7,9,11,13H,4-6,19H2,1-3H3,(H2,20,21)(H,22,27)(H,30,31,32).

What are the key properties of 2-[[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-3-oxobutan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

2-[[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-3-oxobutan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 547.57 g/mol, XLogP of -1.91, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-3-oxobutan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 123825651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).