(3R)-3-[(3Z)-3-[2-(carboxymethylamino)-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C17H16BN3O8S — CID 172958588

About (3R)-3-[(3Z)-3-[2-(carboxymethylamino)-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[(3Z)-3-[2-(carboxymethylamino)-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 172958588) has the molecular formula C17H16BN3O8S and a molecular weight of 433.21 g/mol. Its IUPAC name is (3R)-3-[(3Z)-3-[2-(carboxymethylamino)-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[(3Z)-3-[2-(carboxymethylamino)-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 172958588
• Molecular Formula: C17H16BN3O8S
• Molecular Weight: 433.21 g/mol
• Exact Mass: 433.08
• IUPAC Name: (3R)-3-[(3Z)-3-[2-(carboxymethylamino)-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(O)CNc1nc(/C(=N/O)C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)cs1
• InChI: InChI=1S/C17H16BN3O8S/c22-12(14(21-28)11-7-30-17(20-11)19-6-13(23)24)5-9-4-8-2-1-3-10(16(25)26)15(8)29-18(9)27/h1-3,7,9,27-28H,4-6H2,(H,19,20)(H,23,24)(H,25,26)/b21-14-/t9-/m1/s1
• InChIKey: NSSXCWNJZIWOJV-YSRLARHESA-N
• XLogP: 0.96
• TPSA: 178.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.21
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3Z)-3-[2-(carboxymethylamino)-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[(3Z)-3-[2-(carboxymethylamino)-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 172958588) is (3R)-3-[(3Z)-3-[2-(carboxymethylamino)-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[(3Z)-3-[2-(carboxymethylamino)-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[(3Z)-3-[2-(carboxymethylamino)-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)CNc1nc(/C(=N/O)C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)cs1.

What is the InChIKey of (3R)-3-[(3Z)-3-[2-(carboxymethylamino)-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is NSSXCWNJZIWOJV-YSRLARHESA-N. The full InChI is InChI=1S/C17H16BN3O8S/c22-12(14(21-28)11-7-30-17(20-11)19-6-13(23)24)5-9-4-8-2-1-3-10(16(25)26)15(8)29-18(9)27/h1-3,7,9,27-28H,4-6H2,(H,19,20)(H,23,24)(H,25,26)/b21-14-/t9-/m1/s1.

What are the key properties of (3R)-3-[(3Z)-3-[2-(carboxymethylamino)-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[(3Z)-3-[2-(carboxymethylamino)-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 433.21 g/mol, XLogP of 0.96, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(3Z)-3-[2-(carboxymethylamino)-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 172958588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).