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

C17H18BN2O8P — CID 166142724

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

(3R)-3-[[2-amino-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142724) has the molecular formula C17H18BN2O8P and a molecular weight of 420.12 g/mol. Its IUPAC name is (3R)-3-[[2-amino-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-amino-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 166142724
• Molecular Formula: C17H18BN2O8P
• Molecular Weight: 420.12 g/mol
• Exact Mass: 420.09
• IUPAC Name: (3R)-3-[[2-amino-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: NC(C(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1ccc(P(=O)(O)O)cc1
• InChI: InChI=1S/C17H18BN2O8P/c19-14(9-4-6-11(7-5-9)29(25,26)27)16(21)20-13-8-10-2-1-3-12(17(22)23)15(10)28-18(13)24/h1-7,13-14,24H,8,19H2,(H,20,21)(H,22,23)(H2,25,26,27)/t13-,14?/m0/s1
• InChIKey: IIBKMHVAOYRFDT-LSLKUGRBSA-N
• XLogP: -0.67
• TPSA: 179.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.12
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (3R)-3-[[2-amino-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142724) is (3R)-3-[[2-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-amino-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

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

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

The InChIKey is IIBKMHVAOYRFDT-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H18BN2O8P/c19-14(9-4-6-11(7-5-9)29(25,26)27)16(21)20-13-8-10-2-1-3-12(17(22)23)15(10)28-18(13)24/h1-7,13-14,24H,8,19H2,(H,20,21)(H,22,23)(H2,25,26,27)/t13-,14?/m0/s1.

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

(3R)-3-[[2-amino-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 420.12 g/mol, XLogP of -0.67, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-amino-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 166142724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).