1-[2-[[(3R)-8-carboxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]triazole-4,5-dicarboxylic acid

C15H13BN4O9 — CID 140778285

About 1-[2-[[(3R)-8-carboxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]triazole-4,5-dicarboxylic acid

1-[2-[[(3R)-8-carboxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]triazole-4,5-dicarboxylic acid (PubChem CID 140778285) has the molecular formula C15H13BN4O9 and a molecular weight of 404.10 g/mol. Its IUPAC name is 1-[2-[[(3R)-8-carboxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]triazole-4,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[(3R)-8-carboxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]triazole-4,5-dicarboxylic acid
• PubChem CID: 140778285
• Molecular Formula: C15H13BN4O9
• Molecular Weight: 404.10 g/mol
• Exact Mass: 404.08
• IUPAC Name: 1-[2-[[(3R)-8-carboxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]triazole-4,5-dicarboxylic acid
• SMILES: O=C(Cn1nnc(C(=O)O)c1C(=O)O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
• InChI: InChI=1S/C15H13BN4O9/c21-9(5-20-11(15(26)27)10(14(24)25)18-19-20)17-8-4-6-2-1-3-7(13(22)23)12(6)29-16(8)28/h1-3,8,28H,4-5H2,(H,17,21)(H,22,23)(H,24,25)(H,26,27)/t8-/m0/s1
• InChIKey: ZJRNTCAPXODUHE-QMMMGPOBSA-N
• XLogP: -1.49
• TPSA: 201.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.10
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(3R)-8-carboxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]triazole-4,5-dicarboxylic acid?

The IUPAC name of 1-[2-[[(3R)-8-carboxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]triazole-4,5-dicarboxylic acid (CID 140778285) is 1-[2-[[(3R)-8-carboxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]triazole-4,5-dicarboxylic acid.

What is the SMILES notation for 1-[2-[[(3R)-8-carboxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]triazole-4,5-dicarboxylic acid?

The canonical SMILES for 1-[2-[[(3R)-8-carboxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]triazole-4,5-dicarboxylic acid is O=C(Cn1nnc(C(=O)O)c1C(=O)O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O.

What is the InChIKey of 1-[2-[[(3R)-8-carboxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]triazole-4,5-dicarboxylic acid?

The InChIKey is ZJRNTCAPXODUHE-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H13BN4O9/c21-9(5-20-11(15(26)27)10(14(24)25)18-19-20)17-8-4-6-2-1-3-7(13(22)23)12(6)29-16(8)28/h1-3,8,28H,4-5H2,(H,17,21)(H,22,23)(H,24,25)(H,26,27)/t8-/m0/s1.

What are the key properties of 1-[2-[[(3R)-8-carboxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]triazole-4,5-dicarboxylic acid?

1-[2-[[(3R)-8-carboxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]triazole-4,5-dicarboxylic acid has a molecular weight of 404.10 g/mol, XLogP of -1.49, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(3R)-8-carboxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]triazole-4,5-dicarboxylic acid is sourced from PubChem (CID 140778285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).