(2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid

C20H22N6O11S2 — CID 57236464

About (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid

(2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid (PubChem CID 57236464) has the molecular formula C20H22N6O11S2 and a molecular weight of 586.56 g/mol. Its IUPAC name is (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 57236464
• Molecular Formula: C20H22N6O11S2
• Molecular Weight: 586.56 g/mol
• Exact Mass: 586.08
• IUPAC Name: (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid
• SMILES: CC(C)(ON=C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1CO)c1csc(N)n1)C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C20H22N6O11S2/c1-20(2,18(30)36-8-10-3-5-11(6-4-10)26(31)32)37-24-14(12-9-38-19(21)22-12)16(28)23-15-13(7-27)25(17(15)29)39(33,34)35/h3-6,9,13,15,27H,7-8H2,1-2H3,(H2,21,22)(H,23,28)(H,33,34,35)/t13-,15+/m0/s1
• InChIKey: ZVPHWZLJYSWXNU-DZGCQCFKSA-N
• XLogP: -0.63
• TPSA: 253.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.56
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid (CID 57236464) is (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid is CC(C)(ON=C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1CO)c1csc(N)n1)C(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid?

The InChIKey is ZVPHWZLJYSWXNU-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H22N6O11S2/c1-20(2,18(30)36-8-10-3-5-11(6-4-10)26(31)32)37-24-14(12-9-38-19(21)22-12)16(28)23-15-13(7-27)25(17(15)29)39(33,34)35/h3-6,9,13,15,27H,7-8H2,1-2H3,(H2,21,22)(H,23,28)(H,33,34,35)/t13-,15+/m0/s1.

What are the key properties of (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid?

(2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid has a molecular weight of 586.56 g/mol, XLogP of -0.63, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 57236464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).