3-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C21H20BN4O9PS — CID 174228362

About 3-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

3-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 174228362) has the molecular formula C21H20BN4O9PS and a molecular weight of 546.26 g/mol. Its IUPAC name is 3-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 174228362
• Molecular Formula: C21H20BN4O9PS
• Molecular Weight: 546.26 g/mol
• Exact Mass: 546.08
• IUPAC Name: 3-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: Nc1nc(C(=O)NC(C(=O)NC2Cc3cccc(C(=O)O)c3OB2O)c2ccc(P(=O)(O)O)cc2)cs1
• InChI: InChI=1S/C21H20BN4O9PS/c23-21-24-14(9-37-21)18(27)26-16(10-4-6-12(7-5-10)36(32,33)34)19(28)25-15-8-11-2-1-3-13(20(29)30)17(11)35-22(15)31/h1-7,9,15-16,31H,8H2,(H2,23,24)(H,25,28)(H,26,27)(H,29,30)(H2,32,33,34)
• InChIKey: AXHCZIAUPPWUOO-UHFFFAOYSA-N
• XLogP: -0.16
• TPSA: 221.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.26
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of 3-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 174228362) is 3-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for 3-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for 3-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Nc1nc(C(=O)NC(C(=O)NC2Cc3cccc(C(=O)O)c3OB2O)c2ccc(P(=O)(O)O)cc2)cs1.

What is the InChIKey of 3-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is AXHCZIAUPPWUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BN4O9PS/c23-21-24-14(9-37-21)18(27)26-16(10-4-6-12(7-5-10)36(32,33)34)19(28)25-15-8-11-2-1-3-13(20(29)30)17(11)35-22(15)31/h1-7,9,15-16,31H,8H2,(H2,23,24)(H,25,28)(H,26,27)(H,29,30)(H2,32,33,34).

What are the key properties of 3-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

3-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 546.26 g/mol, XLogP of -0.16, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 174228362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).