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

C13H15BN2O7 — CID 131749762

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

2-hydroxy-3-[[2-(methoxycarbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 131749762) has the molecular formula C13H15BN2O7 and a molecular weight of 322.08 g/mol. Its IUPAC name is 2-hydroxy-3-[[2-(methoxycarbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: 2-hydroxy-3-[[2-(methoxycarbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 131749762
• Molecular Formula: C13H15BN2O7
• Molecular Weight: 322.08 g/mol
• Exact Mass: 322.10
• IUPAC Name: 2-hydroxy-3-[[2-(methoxycarbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: COC(=O)NCC(=O)NC1Cc2cccc(C(=O)O)c2OB1O
• InChI: InChI=1S/C13H15BN2O7/c1-22-13(20)15-6-10(17)16-9-5-7-3-2-4-8(12(18)19)11(7)23-14(9)21/h2-4,9,21H,5-6H2,1H3,(H,15,20)(H,16,17)(H,18,19)
• InChIKey: HNGDONHTLQGFJY-UHFFFAOYSA-N
• XLogP: -0.82
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.08
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-hydroxy-3-[[2-(methoxycarbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 131749762) is 2-hydroxy-3-[[2-(methoxycarbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

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

The canonical SMILES for 2-hydroxy-3-[[2-(methoxycarbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is COC(=O)NCC(=O)NC1Cc2cccc(C(=O)O)c2OB1O.

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

The InChIKey is HNGDONHTLQGFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BN2O7/c1-22-13(20)15-6-10(17)16-9-5-7-3-2-4-8(12(18)19)11(7)23-14(9)21/h2-4,9,21H,5-6H2,1H3,(H,15,20)(H,16,17)(H,18,19).

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

2-hydroxy-3-[[2-(methoxycarbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 322.08 g/mol, XLogP of -0.82, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[[2-(methoxycarbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 131749762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).