(3R)-3-[[2-[(5-chloropyridine-2-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C23H20BClN3O9P — CID 166142620

About (3R)-3-[[2-[(5-chloropyridine-2-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-[(5-chloropyridine-2-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142620) has the molecular formula C23H20BClN3O9P and a molecular weight of 559.66 g/mol. Its IUPAC name is (3R)-3-[[2-[(5-chloropyridine-2-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-[(5-chloropyridine-2-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 166142620
• Molecular Formula: C23H20BClN3O9P
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.07
• IUPAC Name: (3R)-3-[[2-[(5-chloropyridine-2-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(NC(C(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1ccc(P(=O)(O)O)cc1)c1ccc(Cl)cn1
• InChI: InChI=1S/C23H20BClN3O9P/c25-14-6-9-17(26-11-14)21(29)28-19(12-4-7-15(8-5-12)38(34,35)36)22(30)27-18-10-13-2-1-3-16(23(31)32)20(13)37-24(18)33/h1-9,11,18-19,33H,10H2,(H,27,30)(H,28,29)(H,31,32)(H2,34,35,36)/t18-,19?/m0/s1
• InChIKey: JYNQNULYIDDXPR-OYKVQYDMSA-N
• XLogP: 0.85
• TPSA: 195.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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 (3R)-3-[[2-[(5-chloropyridine-2-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[[2-[(5-chloropyridine-2-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142620) is (3R)-3-[[2-[(5-chloropyridine-2-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[[2-[(5-chloropyridine-2-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[[2-[(5-chloropyridine-2-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(NC(C(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1ccc(P(=O)(O)O)cc1)c1ccc(Cl)cn1.

What is the InChIKey of (3R)-3-[[2-[(5-chloropyridine-2-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is JYNQNULYIDDXPR-OYKVQYDMSA-N. The full InChI is InChI=1S/C23H20BClN3O9P/c25-14-6-9-17(26-11-14)21(29)28-19(12-4-7-15(8-5-12)38(34,35)36)22(30)27-18-10-13-2-1-3-16(23(31)32)20(13)37-24(18)33/h1-9,11,18-19,33H,10H2,(H,27,30)(H,28,29)(H,31,32)(H2,34,35,36)/t18-,19?/m0/s1.

What are the key properties of (3R)-3-[[2-[(5-chloropyridine-2-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[[2-[(5-chloropyridine-2-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 559.66 g/mol, XLogP of 0.85, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-[(5-chloropyridine-2-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 166142620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).