(3R)-3-[(3Z)-3-(2-amino-4-pyridinyl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C17H16BN3O6 — CID 158499025

About (3R)-3-[(3Z)-3-(2-amino-4-pyridinyl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[(3Z)-3-(2-amino-4-pyridinyl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 158499025) has the molecular formula C17H16BN3O6 and a molecular weight of 369.14 g/mol. Its IUPAC name is (3R)-3-[(3Z)-3-(2-amino-4-pyridinyl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[(3Z)-3-(2-amino-4-pyridinyl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 158499025
• Molecular Formula: C17H16BN3O6
• Molecular Weight: 369.14 g/mol
• Exact Mass: 369.11
• IUPAC Name: (3R)-3-[(3Z)-3-(2-amino-4-pyridinyl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: Nc1cc(/C(=N/O)C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)ccn1
• InChI: InChI=1S/C17H16BN3O6/c19-14-7-9(4-5-20-14)15(21-26)13(22)8-11-6-10-2-1-3-12(17(23)24)16(10)27-18(11)25/h1-5,7,11,25-26H,6,8H2,(H2,19,20)(H,23,24)/b21-15-/t11-/m1/s1
• InChIKey: HTHVLDYXSWKRLU-CIFSEPIQSA-N
• XLogP: 0.99
• TPSA: 155.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.14
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3Z)-3-(2-amino-4-pyridinyl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[(3Z)-3-(2-amino-4-pyridinyl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 158499025) is (3R)-3-[(3Z)-3-(2-amino-4-pyridinyl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[(3Z)-3-(2-amino-4-pyridinyl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[(3Z)-3-(2-amino-4-pyridinyl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Nc1cc(/C(=N/O)C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)ccn1.

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

The InChIKey is HTHVLDYXSWKRLU-CIFSEPIQSA-N. The full InChI is InChI=1S/C17H16BN3O6/c19-14-7-9(4-5-20-14)15(21-26)13(22)8-11-6-10-2-1-3-12(17(23)24)16(10)27-18(11)25/h1-5,7,11,25-26H,6,8H2,(H2,19,20)(H,23,24)/b21-15-/t11-/m1/s1.

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

(3R)-3-[(3Z)-3-(2-amino-4-pyridinyl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 369.14 g/mol, XLogP of 0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(3Z)-3-(2-amino-4-pyridinyl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 158499025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).