(3R)-2-hydroxy-3-(4-methoxyiminopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C15H19BN2O6 — CID 131749658

About (3R)-2-hydroxy-3-(4-methoxyiminopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-(4-methoxyiminopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 131749658) has the molecular formula C15H19BN2O6 and a molecular weight of 334.14 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-(4-methoxyiminopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-2-hydroxy-3-(4-methoxyiminopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 131749658
• Molecular Formula: C15H19BN2O6
• Molecular Weight: 334.14 g/mol
• Exact Mass: 334.13
• IUPAC Name: (3R)-2-hydroxy-3-(4-methoxyiminopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CON=C(C)CCC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
• InChI: InChI=1S/C15H19BN2O6/c1-9(18-23-2)6-7-13(19)17-12-8-10-4-3-5-11(15(20)21)14(10)24-16(12)22/h3-5,12,22H,6-8H2,1-2H3,(H,17,19)(H,20,21)/t12-/m0/s1
• InChIKey: RWLVBTCESPWIRR-LBPRGKRZSA-N
• XLogP: 0.63
• TPSA: 117.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.14
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-(4-methoxyiminopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-2-hydroxy-3-(4-methoxyiminopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 131749658) is (3R)-2-hydroxy-3-(4-methoxyiminopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-2-hydroxy-3-(4-methoxyiminopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-2-hydroxy-3-(4-methoxyiminopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CON=C(C)CCC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O.

What is the InChIKey of (3R)-2-hydroxy-3-(4-methoxyiminopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is RWLVBTCESPWIRR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19BN2O6/c1-9(18-23-2)6-7-13(19)17-12-8-10-4-3-5-11(15(20)21)14(10)24-16(12)22/h3-5,12,22H,6-8H2,1-2H3,(H,17,19)(H,20,21)/t12-/m0/s1.

What are the key properties of (3R)-2-hydroxy-3-(4-methoxyiminopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-2-hydroxy-3-(4-methoxyiminopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 334.14 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-hydroxy-3-(4-methoxyiminopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 131749658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).