(3R)-3-[[2-(4-carboxy-3-fluorophenyl)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C25H19BClFN2O10 — CID 156746372

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

(3R)-3-[[2-(4-carboxy-3-fluorophenyl)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746372) has the molecular formula C25H19BClFN2O10 and a molecular weight of 572.69 g/mol. Its IUPAC name is (3R)-3-[[2-(4-carboxy-3-fluorophenyl)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-(4-carboxy-3-fluorophenyl)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 156746372
• Molecular Formula: C25H19BClFN2O10
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.08
• IUPAC Name: (3R)-3-[[2-(4-carboxy-3-fluorophenyl)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(O)c1ccc(C(NC(=O)c2ccc(O)c(O)c2Cl)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc1F
• InChI: InChI=1S/C25H19BClFN2O10/c27-18-13(6-7-16(31)20(18)32)22(33)30-19(10-4-5-12(24(35)36)15(28)8-10)23(34)29-17-9-11-2-1-3-14(25(37)38)21(11)40-26(17)39/h1-8,17,19,31-32,39H,9H2,(H,29,34)(H,30,33)(H,35,36)(H,37,38)/t17-,19?/m0/s1
• InChIKey: WXZBBFJNFLHEER-KKFHFHRHSA-N
• XLogP: 1.90
• TPSA: 202.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(4-carboxy-3-fluorophenyl)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[[2-(4-carboxy-3-fluorophenyl)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746372) is (3R)-3-[[2-(4-carboxy-3-fluorophenyl)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[[2-(4-carboxy-3-fluorophenyl)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[[2-(4-carboxy-3-fluorophenyl)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1ccc(C(NC(=O)c2ccc(O)c(O)c2Cl)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc1F.

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

The InChIKey is WXZBBFJNFLHEER-KKFHFHRHSA-N. The full InChI is InChI=1S/C25H19BClFN2O10/c27-18-13(6-7-16(31)20(18)32)22(33)30-19(10-4-5-12(24(35)36)15(28)8-10)23(34)29-17-9-11-2-1-3-14(25(37)38)21(11)40-26(17)39/h1-8,17,19,31-32,39H,9H2,(H,29,34)(H,30,33)(H,35,36)(H,37,38)/t17-,19?/m0/s1.

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

(3R)-3-[[2-(4-carboxy-3-fluorophenyl)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 572.69 g/mol, XLogP of 1.90, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-(4-carboxy-3-fluorophenyl)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).