(3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-thiazole-4-carbonylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C18H16BN5O6S2 — CID 142485490

About (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-thiazole-4-carbonylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-thiazole-4-carbonylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 142485490) has the molecular formula C18H16BN5O6S2 and a molecular weight of 473.30 g/mol. Its IUPAC name is (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-thiazole-4-carbonylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-thiazole-4-carbonylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 142485490
• Molecular Formula: C18H16BN5O6S2
• Molecular Weight: 473.30 g/mol
• Exact Mass: 473.06
• IUPAC Name: (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-thiazole-4-carbonylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: Nc1nc(C(NC(=O)c2cscn2)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cs1
• InChI: InChI=1S/C18H16BN5O6S2/c20-18-22-10(6-32-18)13(24-15(25)11-5-31-7-21-11)16(26)23-12-4-8-2-1-3-9(17(27)28)14(8)30-19(12)29/h1-3,5-7,12-13,29H,4H2,(H2,20,22)(H,23,26)(H,24,25)(H,27,28)/t12-,13?/m0/s1
• InChIKey: QPSDIFIOTQVULP-UEWDXFNNSA-N
• XLogP: 0.49
• TPSA: 176.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.30
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-thiazole-4-carbonylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 142485490) is (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-thiazole-4-carbonylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

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

The canonical SMILES for (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-thiazole-4-carbonylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Nc1nc(C(NC(=O)c2cscn2)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cs1.

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

The InChIKey is QPSDIFIOTQVULP-UEWDXFNNSA-N. The full InChI is InChI=1S/C18H16BN5O6S2/c20-18-22-10(6-32-18)13(24-15(25)11-5-31-7-21-11)16(26)23-12-4-8-2-1-3-9(17(27)28)14(8)30-19(12)29/h1-3,5-7,12-13,29H,4H2,(H2,20,22)(H,23,26)(H,24,25)(H,27,28)/t12-,13?/m0/s1.

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

(3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-thiazole-4-carbonylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 473.30 g/mol, XLogP of 0.49, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-thiazole-4-carbonylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 142485490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).