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

C23H25BN3O10P — CID 174228328

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

(3R)-2-hydroxy-3-[[2-[(2-oxopiperidine-1-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 174228328) has the molecular formula C23H25BN3O10P and a molecular weight of 545.25 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[[2-[(2-oxopiperidine-1-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-2-hydroxy-3-[[2-[(2-oxopiperidine-1-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 174228328
• Molecular Formula: C23H25BN3O10P
• Molecular Weight: 545.25 g/mol
• Exact Mass: 545.14
• IUPAC Name: (3R)-2-hydroxy-3-[[2-[(2-oxopiperidine-1-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCCCC1=O)c1ccc(P(=O)(O)O)cc1)C2
• InChI: InChI=1S/C23H25BN3O10P/c28-18-6-1-2-11-27(18)23(32)26-19(13-7-9-15(10-8-13)38(34,35)36)21(29)25-17-12-14-4-3-5-16(22(30)31)20(14)37-24(17)33/h3-5,7-10,17,19,33H,1-2,6,11-12H2,(H,25,29)(H,26,32)(H,30,31)(H2,34,35,36)/t17-,19?/m0/s1
• InChIKey: QYHKILACNLPNMW-KKFHFHRHSA-N
• XLogP: 0.09
• TPSA: 202.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.25
LogP ≤ 5	0.09
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)-2-hydroxy-3-[[2-[(2-oxopiperidine-1-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-2-hydroxy-3-[[2-[(2-oxopiperidine-1-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 174228328) is (3R)-2-hydroxy-3-[[2-[(2-oxopiperidine-1-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

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

The canonical SMILES for (3R)-2-hydroxy-3-[[2-[(2-oxopiperidine-1-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCCCC1=O)c1ccc(P(=O)(O)O)cc1)C2.

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

The InChIKey is QYHKILACNLPNMW-KKFHFHRHSA-N. The full InChI is InChI=1S/C23H25BN3O10P/c28-18-6-1-2-11-27(18)23(32)26-19(13-7-9-15(10-8-13)38(34,35)36)21(29)25-17-12-14-4-3-5-16(22(30)31)20(14)37-24(17)33/h3-5,7-10,17,19,33H,1-2,6,11-12H2,(H,25,29)(H,26,32)(H,30,31)(H2,34,35,36)/t17-,19?/m0/s1.

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

(3R)-2-hydroxy-3-[[2-[(2-oxopiperidine-1-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 545.25 g/mol, XLogP of 0.09, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-hydroxy-3-[[2-[(2-oxopiperidine-1-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 174228328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).