2-[(3R,6S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-oxopropyl]-2-hydroxyoxaborinan-6-yl]acetic acid

C18H21BN4O9S — CID 148543916

About 2-[(3R,6S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-oxopropyl]-2-hydroxyoxaborinan-6-yl]acetic acid

2-[(3R,6S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-oxopropyl]-2-hydroxyoxaborinan-6-yl]acetic acid (PubChem CID 148543916) has the molecular formula C18H21BN4O9S and a molecular weight of 480.26 g/mol. Its IUPAC name is 2-[(3R,6S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-oxopropyl]-2-hydroxyoxaborinan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-oxopropyl]-2-hydroxyoxaborinan-6-yl]acetic acid
• PubChem CID: 148543916
• Molecular Formula: C18H21BN4O9S
• Molecular Weight: 480.26 g/mol
• Exact Mass: 480.11
• IUPAC Name: 2-[(3R,6S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-oxopropyl]-2-hydroxyoxaborinan-6-yl]acetic acid
• SMILES: Nc1nc(/C(=N\OCc2cc(=O)c(O)cn2O)C(=O)C[C@H]2CC[C@@H](CC(=O)O)OB2O)cs1
• InChI: InChI=1S/C18H21BN4O9S/c20-18-21-12(8-33-18)17(22-31-7-10-4-13(24)15(26)6-23(10)30)14(25)3-9-1-2-11(5-16(27)28)32-19(9)29/h4,6,8-9,11,26,29-30H,1-3,5,7H2,(H2,20,21)(H,27,28)/b22-17+/t9-,11+/m1/s1
• InChIKey: MSSNRKMBYBFMRN-OZOFKVISSA-N
• XLogP: 0.21
• TPSA: 206.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.26
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-oxopropyl]-2-hydroxyoxaborinan-6-yl]acetic acid?

The IUPAC name of 2-[(3R,6S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-oxopropyl]-2-hydroxyoxaborinan-6-yl]acetic acid (CID 148543916) is 2-[(3R,6S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-oxopropyl]-2-hydroxyoxaborinan-6-yl]acetic acid.

What is the SMILES notation for 2-[(3R,6S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-oxopropyl]-2-hydroxyoxaborinan-6-yl]acetic acid?

The canonical SMILES for 2-[(3R,6S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-oxopropyl]-2-hydroxyoxaborinan-6-yl]acetic acid is Nc1nc(/C(=N\OCc2cc(=O)c(O)cn2O)C(=O)C[C@H]2CC[C@@H](CC(=O)O)OB2O)cs1.

What is the InChIKey of 2-[(3R,6S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-oxopropyl]-2-hydroxyoxaborinan-6-yl]acetic acid?

The InChIKey is MSSNRKMBYBFMRN-OZOFKVISSA-N. The full InChI is InChI=1S/C18H21BN4O9S/c20-18-21-12(8-33-18)17(22-31-7-10-4-13(24)15(26)6-23(10)30)14(25)3-9-1-2-11(5-16(27)28)32-19(9)29/h4,6,8-9,11,26,29-30H,1-3,5,7H2,(H2,20,21)(H,27,28)/b22-17+/t9-,11+/m1/s1.

What are the key properties of 2-[(3R,6S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-oxopropyl]-2-hydroxyoxaborinan-6-yl]acetic acid?

2-[(3R,6S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-oxopropyl]-2-hydroxyoxaborinan-6-yl]acetic acid has a molecular weight of 480.26 g/mol, XLogP of 0.21, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-oxopropyl]-2-hydroxyoxaborinan-6-yl]acetic acid is sourced from PubChem (CID 148543916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).